3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid

C12H13BrClNO3 — CID 75516401

IUPAC3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO3/c1-2-15(6-5-11(16)17)12(18)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyRQDUCZDNZFQPFK-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.04
Rot. Bonds5

About 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid

3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid (PubChem CID 75516401) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
PubChem CID75516401
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO3/c1-2-15(6-5-11(16)17)12(18)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyRQDUCZDNZFQPFK-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 78849542
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid
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3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
2-bromo-5-chloro-N-ethyl-N-(furan-2-ylmethyl)benzamide
CID 103614267
5-chloro-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63394967
2-bromo-5-chloro-N,N-dimethylbenzamide
CID 78851053
2-bromo-5-chloro-N-ethylbenzamide
CID 18630175
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
N-(3-amino-3-sulfanylidenepropyl)-5-chloro-N-ethyl-2-hydroxybenzamide
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3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674771

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid (CID 75516401) is 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid?
The InChIKey is RQDUCZDNZFQPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-2-15(6-5-11(16)17)12(18)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid?
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid has a molecular weight of 334.60 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 75516401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).