(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

C26H27NO3 — CID 177376269

IUPAC(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc(Cc3ccccc3)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-18-8-14-23(15-9-18)25(19(2)26(29)30)27-24(28)17-22-12-10-21(11-13-22)16-20-6-4-3-5-7-20/h3-15,19,25H,16-17H2,1-2H3,(H,27,28)(H,29,30)/t19-,25+/m1/s1
InChIKeyUZAPRSMYIVXFPW-CLOONOSVSA-N
MW401.51 g/mol
LogP4.71
Rot. Bonds8

About (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (PubChem CID 177376269) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
PubChem CID177376269
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc(Cc3ccccc3)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-18-8-14-23(15-9-18)25(19(2)26(29)30)27-24(28)17-22-12-10-21(11-13-22)16-20-6-4-3-5-7-20/h3-15,19,25H,16-17H2,1-2H3,(H,27,28)(H,29,30)/t19-,25+/m1/s1
InChIKeyUZAPRSMYIVXFPW-CLOONOSVSA-N
XLogP4.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (CID 177376269) is (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@@H](NC(=O)Cc2ccc(Cc3ccccc3)cc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The InChIKey is UZAPRSMYIVXFPW-CLOONOSVSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18-8-14-23(15-9-18)25(19(2)26(29)30)27-24(28)17-22-12-10-21(11-13-22)16-20-6-4-3-5-7-20/h3-15,19,25H,16-17H2,1-2H3,(H,27,28)(H,29,30)/t19-,25+/m1/s1.
What are the key properties of (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 177376269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).