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CAS 1169630-98-1 Alanine, N,3-bis[(1,1-dimethylethoxy)carbonyl]-L-histidyl-2-methyl- molecular structure lightbox
CAS RN: 1169630-98-1

Alanine, N,3-bis[(1,1-dimethylethoxy)carbonyl]-L-histidyl-2-methyl-

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Batchno.20251123 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
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1169630-98-1 / 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]propanoic acid

Boc-His(Boc)-Aib-OH | SCHEMBL8054432 | (S)-2-(3-(1-(tert-Butoxycarbonyl)-1H-imidazol-5-yl)-2-((tert-butoxycarbonyl)amino)propanamido)-2-methylpropanoic acid

Standard CAS: 1169630-98-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1169630-98-1
Multi CAS
Yes
Molecular Formula
C20H32N4O7
Molecular Weight
440.500000
Exact Mass
440.227099
SMILES
CC(C)(C)OC(=O)NC(CC1=CN=CN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)O
InChI
InChI=1S/C20H32N4O7/c1-18(2,3)30-16(28)22-13(14(25)23-20(7,8)15(26)27)9-12-10-21-11-24(12)17(29)31-19(4,5)6/h10-11,13H,9H2,1-8H3,(H,22,28)(H,23,25)(H,26,27)/t13-/m0/s1
InChIKey
FRDUDJFLCSMJSW-ZDUSSCGKSA-N
Synonyms
Boc-His(Boc)-Aib-OH SCHEMBL8054432 (S)-2-(3-(1-(tert-Butoxycarbonyl)-1H-imidazol-5-yl)-2-((tert-butoxycarbonyl)amino)propanamido)-2-methylpropanoic acid MFCD35441498 H53268

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
5
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
110.58
TPSA
148.85

LogP / Solubility

WLOGP
2.08
MLOGP
1.86
XLogP3
1.8
Consensus LogP
1.91
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

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

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