3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid

C13H16BrNO3 — CID 99849607

IUPAC3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-15(9-8-13(17)18)12(16)7-4-10-2-5-11(14)6-3-10/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyWYPPNERYCVWLRC-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.31
Rot. Bonds6

About 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid

3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid (PubChem CID 99849607) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
PubChem CID99849607
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-15(9-8-13(17)18)12(16)7-4-10-2-5-11(14)6-3-10/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyWYPPNERYCVWLRC-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
N-[2-(4-bromophenyl)ethyl]-N-methyl-3-(methylamino)propanamide
CID 115153366
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
7-amino-N-[2-(4-bromophenyl)ethyl]-N-methylheptanamide
CID 119771019
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
2-[3-(4-bromophenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119348164
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
N-[2-(4-bromophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 115158337
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid (CID 99849607) is 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCc1ccc(Br)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid?
The InChIKey is WYPPNERYCVWLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15(9-8-13(17)18)12(16)7-4-10-2-5-11(14)6-3-10/h2-3,5-6H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid?
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 99849607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).