3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid

C12H14BrNO4 — CID 117013376

IUPAC3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
SMILESCc1cc(Br)ccc1N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-8-6-9(13)2-3-10(8)14(7-12(17)18)5-4-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyKHRXHENXOJHJQD-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.12
Rot. Bonds6

About 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid

3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid (PubChem CID 117013376) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
PubChem CID117013376
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
SMILESCc1cc(Br)ccc1N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-8-6-9(13)2-3-10(8)14(7-12(17)18)5-4-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyKHRXHENXOJHJQD-UHFFFAOYSA-N
XLogP2.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
3-(4-carbamoyl-N-ethyl-2-methylanilino)propanoic acid
CID 61009879
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid (CID 117013376) is 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid is Cc1cc(Br)ccc1N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid?
The InChIKey is KHRXHENXOJHJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-8-6-9(13)2-3-10(8)14(7-12(17)18)5-4-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid?
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 117013376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).