3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid

C13H17NO4 — CID 60830374

IUPAC3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccccc1O
InChIInChI=1S/C13H17NO4/c1-9(2)14(8-7-12(16)17)13(18)10-5-3-4-6-11(10)15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyXSGXXAAWKLBHJM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.72
Rot. Bonds5

About 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid

3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 60830374) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID60830374
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccccc1O
InChIInChI=1S/C13H17NO4/c1-9(2)14(8-7-12(16)17)13(18)10-5-3-4-6-11(10)15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyXSGXXAAWKLBHJM-UHFFFAOYSA-N
XLogP1.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552
2-[2-carboxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324587
3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid
CID 60832436
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid
CID 122087315
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[(2-hydroxy-2-phenylacetyl)-propan-2-ylamino]propanoic acid
CID 60832767

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid (CID 60830374) is 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccccc1O.
What is the InChIKey of 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XSGXXAAWKLBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)14(8-7-12(16)17)13(18)10-5-3-4-6-11(10)15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid?
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).