(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate

C30H34N2O4 — CID 102365708

IUPAC(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C30H34N2O4/c1-20(2)18-24-10-12-25(13-11-24)21(3)29(34)32-28(19-23-8-6-5-7-9-23)30(35)36-27-16-14-26(15-17-27)31-22(4)33/h5-17,20-21,28H,18-19H2,1-4H3,(H,31,33)(H,32,34)/t21-,28+/m1/s1
InChIKeyPTEGRJCACINRLI-PIKZIKFNSA-N
MW486.61 g/mol
LogP5.28
Rot. Bonds10

About (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate

(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate (PubChem CID 102365708) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate
PubChem CID102365708
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C30H34N2O4/c1-20(2)18-24-10-12-25(13-11-24)21(3)29(34)32-28(19-23-8-6-5-7-9-23)30(35)36-27-16-14-26(15-17-27)31-22(4)33/h5-17,20-21,28H,18-19H2,1-4H3,(H,31,33)(H,32,34)/t21-,28+/m1/s1
InChIKeyPTEGRJCACINRLI-PIKZIKFNSA-N
XLogP5.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate
CID 102365706
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 68530815
N-[4-(2-methylprop-2-enoxy)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782020
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
4-[2-(4-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546722
methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate (CID 102365708) is (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate is CC(=O)Nc1ccc(OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is PTEGRJCACINRLI-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20(2)18-24-10-12-25(13-11-24)21(3)29(34)32-28(19-23-8-6-5-7-9-23)30(35)36-27-16-14-26(15-17-27)31-22(4)33/h5-17,20-21,28H,18-19H2,1-4H3,(H,31,33)(H,32,34)/t21-,28+/m1/s1.
What are the key properties of (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate?
(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 486.61 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102365708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).