benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C29H30N2O7 — CID 26791006

IUPACbenzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c1-36-28(34)25(17-21-11-5-2-6-12-21)30-27(33)24(18-26(32)37-19-22-13-7-3-8-14-22)31-29(35)38-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,30,33)(H,31,35)/t24-,25+/m1/s1
InChIKeyIVJGBERAZUMDJM-RPBOFIJWSA-N
MW518.57 g/mol
LogP3.32
Rot. Bonds12

About benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 26791006) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID26791006
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namebenzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c1-36-28(34)25(17-21-11-5-2-6-12-21)30-27(33)24(18-26(32)37-19-22-13-7-3-8-14-22)31-29(35)38-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,30,33)(H,31,35)/t24-,25+/m1/s1
InChIKeyIVJGBERAZUMDJM-RPBOFIJWSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 26791006) is benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is IVJGBERAZUMDJM-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-36-28(34)25(17-21-11-5-2-6-12-21)30-27(33)24(18-26(32)37-19-22-13-7-3-8-14-22)31-29(35)38-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,30,33)(H,31,35)/t24-,25+/m1/s1.
What are the key properties of benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 518.57 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 26791006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).