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CAS 113756-89-1 BOC-L-2-AMINO-5-PHENYL-PENTANOIC ACID DCHA SALT molecular structure lightbox
CAS RN: 113756-89-1

BOC-L-2-AMINO-5-PHENYL-PENTANOIC ACID DCHA SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250718 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS113756-89-1
  • Purity/Analytical Methods: >99.0%
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113756-89-1 / N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-5-phenylpentanoate | BOC-L-2-AMINO-5-PHENYL-PENTANOIC ACID DCHA SALT | MFCD06410979

Standard CAS: 113756-89-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113756-89-1
Multi CAS
Yes
Molecular Formula
C28H46N2O4
Molecular Weight
474.700000
Exact Mass
474.345758
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCC1=CC=CC=C1)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C16H23NO4.C12H23N/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/t13-;/m0./s1
InChIKey
WTRAZOVTEAIRDM-ZOWNYOTGSA-N
Synonyms
Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-5-phenylpentanoate BOC-L-2-AMINO-5-PHENYL-PENTANOIC ACID DCHA SALT MFCD06410979 Boc-L-2-amino-5-phenyl-pentanoic acid-DCHA Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)-amino)-5-phenylpentanoate

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
137.06
TPSA
87.66

LogP / Solubility

WLOGP
6.23
MLOGP
5.51
XLogP3
6.23
Consensus LogP
5.99
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.19

Drug-likeness / Medicinal Chemistry

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

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