2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid

C11H13BrN2O4 — CID 114901138

IUPAC2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-18-5-9(11(16)17)14-8-4-6(12)2-3-7(8)10(13)15/h2-4,9,14H,5H2,1H3,(H2,13,15)(H,16,17)
InChIKeyMNHSECZZWRDZQA-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.06
Rot. Bonds6

About 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid

2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid (PubChem CID 114901138) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
PubChem CID114901138
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-18-5-9(11(16)17)14-8-4-6(12)2-3-7(8)10(13)15/h2-4,9,14H,5H2,1H3,(H2,13,15)(H,16,17)
InChIKeyMNHSECZZWRDZQA-UHFFFAOYSA-N
XLogP1.06
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid
CID 114901176
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
2-[(3-carbamoyl-6-methyl-2-pyridinyl)amino]-3-methoxypropanoic acid
CID 81078326
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid (CID 114901138) is 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid is COCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid?
The InChIKey is MNHSECZZWRDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-18-5-9(11(16)17)14-8-4-6(12)2-3-7(8)10(13)15/h2-4,9,14H,5H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid?
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 114901138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).