[(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate

C27H28N2O5 — CID 162840733

IUPAC[(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-19(30)34-17-16-24(21-8-4-2-5-9-21)28-27(33)25(18-20-12-14-23(31)15-13-20)29-26(32)22-10-6-3-7-11-22/h2-15,24-25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t24-,25+/m0/s1
InChIKeyADXJNOCPGCJSMM-LOSJGSFVSA-N
MW460.53 g/mol
LogP3.54
Rot. Bonds10

About [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate

[(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 162840733) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
PubChem CID162840733
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-19(30)34-17-16-24(21-8-4-2-5-9-21)28-27(33)25(18-20-12-14-23(31)15-13-20)29-26(32)22-10-6-3-7-11-22/h2-15,24-25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t24-,25+/m0/s1
InChIKeyADXJNOCPGCJSMM-LOSJGSFVSA-N
XLogP3.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate with MolForge

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Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
[(2S)-2-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695003
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate?
The IUPAC name of [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate (CID 162840733) is [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is ADXJNOCPGCJSMM-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-19(30)34-17-16-24(21-8-4-2-5-9-21)28-27(33)25(18-20-12-14-23(31)15-13-20)29-26(32)22-10-6-3-7-11-22/h2-15,24-25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t24-,25+/m0/s1.
What are the key properties of [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate?
[(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 460.53 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 162840733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).