2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid

C12H14ClNO4 — CID 119178957

IUPAC2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
SMILESCOCC(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c1-7(6-18-2)11(15)14-8-3-4-9(12(16)17)10(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYIVJCBUBWVPEKT-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.26
Rot. Bonds5

About 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid

2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid (PubChem CID 119178957) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
PubChem CID119178957
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
SMILESCOCC(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c1-7(6-18-2)11(15)14-8-3-4-9(12(16)17)10(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYIVJCBUBWVPEKT-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
CID 61398427
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-chloro-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195612
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide
CID 86785937
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid (CID 119178957) is 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid is COCC(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid?
The InChIKey is YIVJCBUBWVPEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(6-18-2)11(15)14-8-3-4-9(12(16)17)10(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid?
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 119178957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).