3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid

C14H17ClN2O4 — CID 107046941

IUPAC3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)NCC(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-14(2,3)13(21)16-7-10(18)17-11-8(12(19)20)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyKIZOOYHLWOGDJM-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.14
Rot. Bonds4

About 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid

3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid (PubChem CID 107046941) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
PubChem CID107046941
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)NCC(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-14(2,3)13(21)16-7-10(18)17-11-8(12(19)20)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyKIZOOYHLWOGDJM-UHFFFAOYSA-N
XLogP2.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 104832910
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]benzamide
CID 113001418
3-chloro-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]benzoic acid
CID 107147337
methyl N-[2-(2,6-dichloroanilino)-2-oxoethyl]carbamate
CID 113001448
4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43358320
N-[2-(2,6-dichloroanilino)-2-oxoethyl]butanamide
CID 113001397
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801477
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
3-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid (CID 107046941) is 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid is CC(C)(C)C(=O)NCC(=O)Nc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
The InChIKey is KIZOOYHLWOGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(2,3)13(21)16-7-10(18)17-11-8(12(19)20)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 107046941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).