[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate

C29H30N2O7 — CID 15017771

IUPAC[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H30N2O7/c1-20(26(32)19-37-28(34)23-13-15-24(36-2)16-14-23)30-27(33)25(17-21-9-5-3-6-10-21)31-29(35)38-18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3,(H,30,33)(H,31,35)/t20-,25-/m0/s1
InChIKeyNWVNKLIXHRWKCH-CPJSRVTESA-N
MW518.57 g/mol
LogP3.46
Rot. Bonds12

About [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate

[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate (PubChem CID 15017771) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate
PubChem CID15017771
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H30N2O7/c1-20(26(32)19-37-28(34)23-13-15-24(36-2)16-14-23)30-27(33)25(17-21-9-5-3-6-10-21)31-29(35)38-18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3,(H,30,33)(H,31,35)/t20-,25-/m0/s1
InChIKeyNWVNKLIXHRWKCH-CPJSRVTESA-N
XLogP3.46
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

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
benzyl N-[(2S)-1-[[(2R)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7023051
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate
CID 100923444
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate?
The IUPAC name of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate (CID 15017771) is [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate.
What is the SMILES notation for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate?
The canonical SMILES for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate?
The InChIKey is NWVNKLIXHRWKCH-CPJSRVTESA-N. The full InChI is InChI=1S/C29H30N2O7/c1-20(26(32)19-37-28(34)23-13-15-24(36-2)16-14-23)30-27(33)25(17-21-9-5-3-6-10-21)31-29(35)38-18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3,(H,30,33)(H,31,35)/t20-,25-/m0/s1.
What are the key properties of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate?
[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate has a molecular weight of 518.57 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate is sourced from PubChem (CID 15017771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).