4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid

C12H15N3O5 — CID 16776649

IUPAC4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-20-9-5-3-2-4-7(9)14-12(19)15-8(11(17)18)6-10(13)16/h2-5,8H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyBKVNCIMLYNFGEA-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.15
Rot. Bonds6

About 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid

4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 16776649) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID16776649
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-20-9-5-3-2-4-7(9)14-12(19)15-8(11(17)18)6-10(13)16/h2-5,8H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyBKVNCIMLYNFGEA-UHFFFAOYSA-N
XLogP0.15
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61181353
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825787
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid (CID 16776649) is 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid is COc1ccccc1NC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is BKVNCIMLYNFGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-9-5-3-2-4-7(9)14-12(19)15-8(11(17)18)6-10(13)16/h2-5,8H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 16776649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).