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

C13H17BrN2O3 — CID 61205971

IUPAC3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C13H17BrN2O3/c1-3-16(7-6-12(17)18)13(19)15-11-8-10(14)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyOLGNLJPARNQQFH-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.09
Rot. Bonds5

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

3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid (PubChem CID 61205971) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
PubChem CID61205971
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C13H17BrN2O3/c1-3-16(7-6-12(17)18)13(19)15-11-8-10(14)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyOLGNLJPARNQQFH-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 81289269
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61192110
3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
CID 61190821
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62820062
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]propanoic acid
CID 61183576
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid (CID 61205971) is 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is OLGNLJPARNQQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-16(7-6-12(17)18)13(19)15-11-8-10(14)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid?
3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 61205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).