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

C29H32N2O5 — CID 56683924

IUPAC(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[C@@H](CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C29H32N2O5/c1-20(28(33)34)19-30-27(32)26(31-25(29(35)36)17-14-21-8-4-2-5-9-21)18-22-12-15-24(16-13-22)23-10-6-3-7-11-23/h2-13,15-16,20,25-26,31H,14,17-19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t20-,25-,26-/m0/s1
InChIKeyMCAJXVAVAKSGJO-XZZVZQAVSA-N
MW488.58 g/mol
LogP3.78
Rot. Bonds13

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

(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 56683924) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID56683924
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[C@@H](CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C29H32N2O5/c1-20(28(33)34)19-30-27(32)26(31-25(29(35)36)17-14-21-8-4-2-5-9-21)18-22-12-15-24(16-13-22)23-10-6-3-7-11-23/h2-13,15-16,20,25-26,31H,14,17-19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t20-,25-,26-/m0/s1
InChIKeyMCAJXVAVAKSGJO-XZZVZQAVSA-N
XLogP3.78
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Nateglinide
CID 5311309
Sacubitrilat
CID 10430040
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
N-oleoyl phenylalanine
CID 52922059
Phenylacetyl-L-phenylalanine
CID 47579
L-alanyl-L-phenylalanine
CID 96814
L-Aspartyl-L-phenylalanine
CID 93078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid (CID 56683924) is (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid is C[C@@H](CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is MCAJXVAVAKSGJO-XZZVZQAVSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-20(28(33)34)19-30-27(32)26(31-25(29(35)36)17-14-21-8-4-2-5-9-21)18-22-12-15-24(16-13-22)23-10-6-3-7-11-23/h2-13,15-16,20,25-26,31H,14,17-19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t20-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 488.58 g/mol, XLogP of 3.78, 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-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56683924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).