4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid

C12H15N3O4 — CID 61183397

IUPAC4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O4/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyFVMJCDDVRGZRPL-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.19
Rot. Bonds6

About 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid

4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 61183397) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
PubChem CID61183397
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O4/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyFVMJCDDVRGZRPL-UHFFFAOYSA-N
XLogP-0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61181353

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid (CID 61183397) is 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is FVMJCDDVRGZRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid?
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 265.27 g/mol, XLogP of -0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 61183397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).