3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid

C20H22N2O4 — CID 119220838

IUPAC3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-14(12-18(23)24)21-20(26)17(13-15-8-4-2-5-9-15)22-19(25)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyRQUUNRYJNIKKIU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.01
Rot. Bonds8

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

3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid (PubChem CID 119220838) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
PubChem CID119220838
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-14(12-18(23)24)21-20(26)17(13-15-8-4-2-5-9-15)22-19(25)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyRQUUNRYJNIKKIU-UHFFFAOYSA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 88568383

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid?
The IUPAC name of 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid (CID 119220838) is 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid?
The InChIKey is RQUUNRYJNIKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(12-18(23)24)21-20(26)17(13-15-8-4-2-5-9-15)22-19(25)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid?
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 119220838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).