3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid

C13H16ClN3O4 — CID 106346700

IUPAC3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid
SMILESCC(C)C(NC(=O)Nc1cc(Cl)cc(C(=O)O)c1)C(N)=O
InChIInChI=1S/C13H16ClN3O4/c1-6(2)10(11(15)18)17-13(21)16-9-4-7(12(19)20)3-8(14)5-9/h3-6,10H,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyNQFQKUVTBVBOHF-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.67
Rot. Bonds5

About 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid

3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid (PubChem CID 106346700) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid
PubChem CID106346700
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid
SMILESCC(C)C(NC(=O)Nc1cc(Cl)cc(C(=O)O)c1)C(N)=O
InChIInChI=1S/C13H16ClN3O4/c1-6(2)10(11(15)18)17-13(21)16-9-4-7(12(19)20)3-8(14)5-9/h3-6,10H,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyNQFQKUVTBVBOHF-UHFFFAOYSA-N
XLogP1.67
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanamide
CID 103951096
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 112700778
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
1-(3,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 103910043
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
CID 114176382
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
The IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid (CID 106346700) is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
The canonical SMILES for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid is CC(C)C(NC(=O)Nc1cc(Cl)cc(C(=O)O)c1)C(N)=O.
What is the InChIKey of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
The InChIKey is NQFQKUVTBVBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-6(2)10(11(15)18)17-13(21)16-9-4-7(12(19)20)3-8(14)5-9/h3-6,10H,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid?
3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid has a molecular weight of 313.74 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid is sourced from PubChem (CID 106346700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).