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CAS 1208245-85-5 (S)-2-(3-(1-(tert-butylsulfonylMethyl)cyclohexyl)ureido)-3,3-diMethylbutanoic acid molecular structure lightbox
CAS RN: 1208245-85-5

(S)-2-(3-(1-(tert-butylsulfonylMethyl)cyclohexyl)ureido)-3,3-diMethylbutanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1208245-85-5
  • Purity/Analytical Methods: >99.0%
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1208245-85-5 / (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoic acid

(S)-2-(3-(1-(tert-butylsulfonylmethyl)cyclohexyl)ureido)-3,3-dimethylbutanoic acid | (S)-2-(3-(1-((tert-butylsulfonyl)methyl)cyclohexyl)ureido)-3,3-dimethylbutanoic acid | (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoic acid

Standard CAS: 1208245-85-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1208245-85-5
Multi CAS
Yes
Molecular Formula
C18H34N2O5S
Molecular Weight
390.500000
Exact Mass
390.218843
SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)NC1(CCCCC1)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C18H34N2O5S/c1-16(2,3)13(14(21)22)19-15(23)20-18(10-8-7-9-11-18)12-26(24,25)17(4,5)6/h13H,7-12H2,1-6H3,(H,21,22)(H2,19,20,23)/t13-/m1/s1
InChIKey
UEGWAUDFQVIERH-CYBMUJFWSA-N
Synonyms
(S)-2-(3-(1-(tert-butylsulfonylmethyl)cyclohexyl)ureido)-3,3-dimethylbutanoic acid (S)-2-(3-(1-((tert-butylsulfonyl)methyl)cyclohexyl)ureido)-3,3-dimethylbutanoic acid (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoic acid C18H34N2O5S SCHEMBL6874072

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
101.9
TPSA
112.57

LogP / Solubility

WLOGP
2.7
MLOGP
2.4
XLogP3
3.3
Consensus LogP
2.8
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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