benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate

C32H38N2O7 — CID 70091271

IUPACbenzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H38N2O7/c1-22(2)18-28(31(37)40-20-24-10-6-4-7-11-24)33-30(36)29(35)27(19-23-14-16-26(39-3)17-15-23)34-32(38)41-21-25-12-8-5-9-13-25/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,38)/t27?,28-,29?/m0/s1
InChIKeySHKSVBYXOBCVBX-VJPAEBCTSA-N
MW562.66 g/mol
LogP4.17
Rot. Bonds14

About benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate (PubChem CID 70091271) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
PubChem CID70091271
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Namebenzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H38N2O7/c1-22(2)18-28(31(37)40-20-24-10-6-4-7-11-24)33-30(36)29(35)27(19-23-14-16-26(39-3)17-15-23)34-32(38)41-21-25-12-8-5-9-13-25/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,38)/t27?,28-,29?/m0/s1
InChIKeySHKSVBYXOBCVBX-VJPAEBCTSA-N
XLogP4.17
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 101046081
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate (CID 70091271) is benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate is COc1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate?
The InChIKey is SHKSVBYXOBCVBX-VJPAEBCTSA-N. The full InChI is InChI=1S/C32H38N2O7/c1-22(2)18-28(31(37)40-20-24-10-6-4-7-11-24)33-30(36)29(35)27(19-23-14-16-26(39-3)17-15-23)34-32(38)41-21-25-12-8-5-9-13-25/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,38)/t27?,28-,29?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate has a molecular weight of 562.66 g/mol, XLogP of 4.17, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 70091271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).