4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid

C12H15N3O5 — CID 107209399

IUPAC4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NC(C)C(N)=O)ccc1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6(10(13)16)14-12(19)15-7-3-4-8(11(17)18)9(5-7)20-2/h3-6H,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyXMVIWPRCAXINJR-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.39
Rot. Bonds5

About 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid

4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid (PubChem CID 107209399) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
PubChem CID107209399
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NC(C)C(N)=O)ccc1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6(10(13)16)14-12(19)15-7-3-4-8(11(17)18)9(5-7)20-2/h3-6H,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyXMVIWPRCAXINJR-UHFFFAOYSA-N
XLogP0.39
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid
CID 107208045
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
4-(4-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208189
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
2-methoxy-4-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
CID 107209397
2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858
2-[(4-aminophenyl)carbamoylamino]propanamide
CID 43545745

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid?
The IUPAC name of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid (CID 107209399) is 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid is COc1cc(NC(=O)NC(C)C(N)=O)ccc1C(=O)O.
What is the InChIKey of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid?
The InChIKey is XMVIWPRCAXINJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6(10(13)16)14-12(19)15-7-3-4-8(11(17)18)9(5-7)20-2/h3-6H,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid?
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid is sourced from PubChem (CID 107209399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).