2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid

C11H12ClN3O4 — CID 61202417

IUPAC2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
SMILESCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)C(N)=O
InChIInChI=1S/C11H12ClN3O4/c1-5(9(13)16)14-11(19)15-8-3-2-6(12)4-7(8)10(17)18/h2-5H,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyPYMOORWFRFZMPV-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.03
Rot. Bonds4

About 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid

2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid (PubChem CID 61202417) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
PubChem CID61202417
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
SMILESCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)C(N)=O
InChIInChI=1S/C11H12ClN3O4/c1-5(9(13)16)14-11(19)15-8-3-2-6(12)4-7(8)10(17)18/h2-5H,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyPYMOORWFRFZMPV-UHFFFAOYSA-N
XLogP1.03
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
2-[(2-aminophenyl)carbamoylamino]-5-chlorobenzoic acid
CID 61404300
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid (CID 61202417) is 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid is CC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
The InChIKey is PYMOORWFRFZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-5(9(13)16)14-11(19)15-8-3-2-6(12)4-7(8)10(17)18/h2-5H,1H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid has a molecular weight of 285.69 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid is sourced from PubChem (CID 61202417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).