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

C27H35N3O6 — CID 54248991

IUPAC(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)NCCOC(=O)CCN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H35N3O6/c1-19(2)18-30(15-13-25(32)36-16-14-28-20(3)31)27(35)29-24(26(33)34)17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3,(H,28,31)(H,29,35)(H,33,34)/t24-/m0/s1
InChIKeyQVJSDLXIXXIPTL-DEOSSOPVSA-N
MW497.59 g/mol
LogP3.09
Rot. Bonds13

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

(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 54248991) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID54248991
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)NCCOC(=O)CCN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H35N3O6/c1-19(2)18-30(15-13-25(32)36-16-14-28-20(3)31)27(35)29-24(26(33)34)17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3,(H,28,31)(H,29,35)(H,33,34)/t24-/m0/s1
InChIKeyQVJSDLXIXXIPTL-DEOSSOPVSA-N
XLogP3.09
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54349574
(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 18393185
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393208
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 67589189
(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588568
(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589745
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 54248991) is (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(=O)NCCOC(=O)CCN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is QVJSDLXIXXIPTL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-19(2)18-30(15-13-25(32)36-16-14-28-20(3)31)27(35)29-24(26(33)34)17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,19,24H,13-18H2,1-3H3,(H,28,31)(H,29,35)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 497.59 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 54248991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).