2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid

C12H14BrNO4 — CID 114103223

IUPAC2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H14BrNO4/c1-7(2)14(6-11(16)17)12(18)8-3-4-9(13)10(15)5-8/h3-5,7,15H,6H2,1-2H3,(H,16,17)
InChIKeyOKQQUBVWQKAVDZ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.09
Rot. Bonds4

About 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid

2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 114103223) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
PubChem CID114103223
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H14BrNO4/c1-7(2)14(6-11(16)17)12(18)8-3-4-9(13)10(15)5-8/h3-5,7,15H,6H2,1-2H3,(H,16,17)
InChIKeyOKQQUBVWQKAVDZ-UHFFFAOYSA-N
XLogP2.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
CID 60832571
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81472234
N-ethyl-3-hydroxy-4-iodo-N-propan-2-ylbenzamide
CID 104627791
2-[(3-bromofuran-2-carbonyl)-propan-2-ylamino]acetic acid
CID 120518349
methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55133439
2-[(3-hydroxypyridine-2-carbonyl)-propan-2-ylamino]acetic acid
CID 54893003
3-hydroxy-4-iodo-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 113434719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid (CID 114103223) is 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1ccc(Br)c(O)c1.
What is the InChIKey of 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is OKQQUBVWQKAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(2)14(6-11(16)17)12(18)8-3-4-9(13)10(15)5-8/h3-5,7,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid?
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid has a molecular weight of 316.15 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 114103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).