(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C31H35N3O6 — CID 18393185

IUPAC(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(OC(=O)CCN(CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C31H35N3O6/c1-21(2)20-34(18-17-29(36)40-27-15-13-26(14-16-27)32-22(3)35)31(39)33-28(30(37)38)19-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4-16,21,28H,17-20H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t28-/m0/s1
InChIKeyZLPHONCKNIIDQI-NDEPHWFRSA-N
MW545.64 g/mol
LogP4.97
Rot. Bonds12

About (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 18393185) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID18393185
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(OC(=O)CCN(CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C31H35N3O6/c1-21(2)20-34(18-17-29(36)40-27-15-13-26(14-16-27)32-22(3)35)31(39)33-28(30(37)38)19-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4-16,21,28H,17-20H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t28-/m0/s1
InChIKeyZLPHONCKNIIDQI-NDEPHWFRSA-N
XLogP4.97
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[3-(2-methylpropoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70132470
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393241
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54349574
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54136627
(2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54037508
(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 18393185) is (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(=O)Nc1ccc(OC(=O)CCN(CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is ZLPHONCKNIIDQI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-21(2)20-34(18-17-29(36)40-27-15-13-26(14-16-27)32-22(3)35)31(39)33-28(30(37)38)19-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4-16,21,28H,17-20H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 18393185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).