methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate

C24H30N2O6 — CID 101046081

IUPACmethyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O
InChIInChI=1S/C24H30N2O6/c1-15(2)13-19(24(31)32-3)26-23(30)21(28)18(14-16-9-5-4-6-10-16)25-22(29)17-11-7-8-12-20(17)27/h4-12,15,18-19,21,27-28H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,21+/m0/s1
InChIKeyRLUMTAGHCOMAGW-IRFCIJBXSA-N
MW442.51 g/mol
LogP1.80
Rot. Bonds10

About methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate (PubChem CID 101046081) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate
PubChem CID101046081
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O
InChIInChI=1S/C24H30N2O6/c1-15(2)13-19(24(31)32-3)26-23(30)21(28)18(14-16-9-5-4-6-10-16)25-22(29)17-11-7-8-12-20(17)27/h4-12,15,18-19,21,27-28H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,21+/m0/s1
InChIKeyRLUMTAGHCOMAGW-IRFCIJBXSA-N
XLogP1.80
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]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

methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 123895018
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate (CID 101046081) is methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O.
What is the InChIKey of methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is RLUMTAGHCOMAGW-IRFCIJBXSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-15(2)13-19(24(31)32-3)26-23(30)21(28)18(14-16-9-5-4-6-10-16)25-22(29)17-11-7-8-12-20(17)27/h4-12,15,18-19,21,27-28H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,21+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 442.51 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 101046081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).