(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid

C28H30N2O5 — CID 54751930

IUPAC(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O5/c31-26(32)17-18-29-27(33)25(30-24(28(34)35)16-13-20-7-3-1-4-8-20)19-21-11-14-23(15-12-21)22-9-5-2-6-10-22/h1-12,14-15,24-25,30H,13,16-19H2,(H,29,33)(H,31,32)(H,34,35)/t24-,25-/m0/s1
InChIKeyXIRVOOJFZHUHPR-DQEYMECFSA-N
MW474.56 g/mol
LogP3.53
Rot. Bonds13

About (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 54751930) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID54751930
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O5/c31-26(32)17-18-29-27(33)25(30-24(28(34)35)16-13-20-7-3-1-4-8-20)19-21-11-14-23(15-12-21)22-9-5-2-6-10-22/h1-12,14-15,24-25,30H,13,16-19H2,(H,29,33)(H,31,32)(H,34,35)/t24-,25-/m0/s1
InChIKeyXIRVOOJFZHUHPR-DQEYMECFSA-N
XLogP3.53
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

Nateglinide
CID 5311309
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
Phenylacetyl-L-phenylalanine
CID 47579
Ser-Phe
CID 7009598
L-alanyl-L-phenylalanine
CID 96814
L-Aspartyl-L-phenylalanine
CID 93078
Glycyl-DL-phenylalanine
CID 97415
ent-Nateglinide
CID 60026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid (CID 54751930) is (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid is O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is XIRVOOJFZHUHPR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-26(32)17-18-29-27(33)25(30-24(28(34)35)16-13-20-7-3-1-4-8-20)19-21-11-14-23(15-12-21)22-9-5-2-6-10-22/h1-12,14-15,24-25,30H,13,16-19H2,(H,29,33)(H,31,32)(H,34,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 474.56 g/mol, XLogP of 3.53, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 54751930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).