3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid

C13H15BrN2O3 — CID 114880062

IUPAC3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
SMILESNC(=O)c1c(Br)cccc1N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-2-1-3-10(12(9)13(15)19)16(8-4-5-8)7-6-11(17)18/h1-3,8H,4-7H2,(H2,15,19)(H,17,18)
InChIKeyDPDNROJBZQTLOU-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.99
Rot. Bonds6

About 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid

3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid (PubChem CID 114880062) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
PubChem CID114880062
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
SMILESNC(=O)c1c(Br)cccc1N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-2-1-3-10(12(9)13(15)19)16(8-4-5-8)7-6-11(17)18/h1-3,8H,4-7H2,(H2,15,19)(H,17,18)
InChIKeyDPDNROJBZQTLOU-UHFFFAOYSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-carbamoyl-N-cyclopropyl-3-fluoroanilino)propanoic acid
CID 79513281
3-(N-cyclopropyl-2-sulfamoylanilino)propanoic acid
CID 54926117
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883174
2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 114880155
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 114888164
2-bromo-6-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 114888165
3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
CID 65484775
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
CID 65059613
(2-bromophenyl)-cyclopropylcarbamic acid
CID 174207463

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid?
The IUPAC name of 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid (CID 114880062) is 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid.
What is the SMILES notation for 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid?
The canonical SMILES for 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid is NC(=O)c1c(Br)cccc1N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid?
The InChIKey is DPDNROJBZQTLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-2-1-3-10(12(9)13(15)19)16(8-4-5-8)7-6-11(17)18/h1-3,8H,4-7H2,(H2,15,19)(H,17,18).
What are the key properties of 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid?
3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid is sourced from PubChem (CID 114880062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).