2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid

C22H26N2O4 — CID 119188451

IUPAC2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-15(2)13-19(22(27)28)23-20(25)14-18(16-9-5-3-6-10-16)24-21(26)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyPWFQOKCWWPHBBI-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.16
Rot. Bonds9

About 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid

2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid (PubChem CID 119188451) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
PubChem CID119188451
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-15(2)13-19(22(27)28)23-20(25)14-18(16-9-5-3-6-10-16)24-21(26)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyPWFQOKCWWPHBBI-UHFFFAOYSA-N
XLogP3.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670
(2S)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119361300
(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid
CID 100650906
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
N-[(1S)-3-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 2452944

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid (CID 119188451) is 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is PWFQOKCWWPHBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)13-19(22(27)28)23-20(25)14-18(16-9-5-3-6-10-16)24-21(26)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).