4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid

C11H13N3O4 — CID 16772019

IUPAC4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H13N3O4/c12-9(15)6-8(10(16)17)14-11(18)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyHRXGJODWZCGABS-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.14
Rot. Bonds5

About 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid

4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid (PubChem CID 16772019) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
PubChem CID16772019
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H13N3O4/c12-9(15)6-8(10(16)17)14-11(18)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyHRXGJODWZCGABS-UHFFFAOYSA-N
XLogP0.14
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825787
(3S)-3-(phenylcarbamoylamino)butanamide
CID 95777024
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid (CID 16772019) is 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid is NC(=O)CC(NC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid?
The InChIKey is HRXGJODWZCGABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-9(15)6-8(10(16)17)14-11(18)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid?
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid is sourced from PubChem (CID 16772019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).