(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C31H30N2O3 — CID 175824879

IUPAC(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H30N2O3/c1-32-28(20-22-12-16-26(17-13-22)24-8-4-2-5-9-24)30(34)33-29(31(35)36)21-23-14-18-27(19-15-23)25-10-6-3-7-11-25/h2-19,28-29,32H,20-21H2,1H3,(H,33,34)(H,35,36)/t28-,29-/m0/s1
InChIKeyGBZKTPJSIVHRJD-VMPREFPWSA-N
MW478.59 g/mol
LogP4.96
Rot. Bonds10

About (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 175824879) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID175824879
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H30N2O3/c1-32-28(20-22-12-16-26(17-13-22)24-8-4-2-5-9-24)30(34)33-29(31(35)36)21-23-14-18-27(19-15-23)25-10-6-3-7-11-25/h2-19,28-29,32H,20-21H2,1H3,(H,33,34)(H,35,36)/t28-,29-/m0/s1
InChIKeyGBZKTPJSIVHRJD-VMPREFPWSA-N
XLogP4.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 175824879) is (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is GBZKTPJSIVHRJD-VMPREFPWSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-32-28(20-22-12-16-26(17-13-22)24-8-4-2-5-9-24)30(34)33-29(31(35)36)21-23-14-18-27(19-15-23)25-10-6-3-7-11-25/h2-19,28-29,32H,20-21H2,1H3,(H,33,34)(H,35,36)/t28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 175824879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).