2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid

C13H16ClNO4 — CID 106500217

IUPAC2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-3-8(2)15(7-12(17)18)13(19)10-6-9(16)4-5-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyPZMOJCDJBNDRBC-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.37
Rot. Bonds5

About 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid

2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid (PubChem CID 106500217) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
PubChem CID106500217
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-3-8(2)15(7-12(17)18)13(19)10-6-9(16)4-5-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyPZMOJCDJBNDRBC-UHFFFAOYSA-N
XLogP2.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
CID 106503099
2-chloro-5-hydroxy-N-pentyl-N-propan-2-ylbenzamide
CID 106501622
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865
2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
CID 107794261
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-chloro-5-hydroxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 106501519
2-[(2-chloro-5-hydroxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106500354
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid (CID 106500217) is 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid?
The InChIKey is PZMOJCDJBNDRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-8(2)15(7-12(17)18)13(19)10-6-9(16)4-5-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid?
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid has a molecular weight of 285.73 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid is sourced from PubChem (CID 106500217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).