3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid

C14H18N2O4 — CID 171532157

IUPAC3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
SMILESCC(Cc1ccccc1)NC(=O)C(CC(=O)O)NC=O
InChIInChI=1S/C14H18N2O4/c1-10(7-11-5-3-2-4-6-11)16-14(20)12(15-9-17)8-13(18)19/h2-6,9-10,12H,7-8H2,1H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyWBDPSRKOEDTQGS-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.32
Rot. Bonds8

About 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid

3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid (PubChem CID 171532157) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
PubChem CID171532157
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
SMILESCC(Cc1ccccc1)NC(=O)C(CC(=O)O)NC=O
InChIInChI=1S/C14H18N2O4/c1-10(7-11-5-3-2-4-6-11)16-14(20)12(15-9-17)8-13(18)19/h2-6,9-10,12H,7-8H2,1H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyWBDPSRKOEDTQGS-UHFFFAOYSA-N
XLogP0.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
CID 22871589
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 54852739
2-(chloroamino)-N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 89079838
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536
(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid
CID 54486402
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
methyl 2-formamido-3-phenylpropanoate
CID 595529

Frequently Asked Questions

What is the IUPAC name of 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid?
The IUPAC name of 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid (CID 171532157) is 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid?
The canonical SMILES for 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid is CC(Cc1ccccc1)NC(=O)C(CC(=O)O)NC=O.
What is the InChIKey of 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid?
The InChIKey is WBDPSRKOEDTQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(7-11-5-3-2-4-6-11)16-14(20)12(15-9-17)8-13(18)19/h2-6,9-10,12H,7-8H2,1H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid?
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid is sourced from PubChem (CID 171532157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).