2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid

C13H18N2O3 — CID 79201991

IUPAC2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
SMILESCNCC(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(8-14-2)12(16)15(3)11-7-5-4-6-10(11)13(17)18/h4-7,9,14H,8H2,1-3H3,(H,17,18)
InChIKeyAKJCPJUXSUXXFT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.20
Rot. Bonds5

About 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid

2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid (PubChem CID 79201991) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
PubChem CID79201991
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
SMILESCNCC(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(8-14-2)12(16)15(3)11-7-5-4-6-10(11)13(17)18/h4-7,9,14H,8H2,1-3H3,(H,17,18)
InChIKeyAKJCPJUXSUXXFT-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[(2,2-difluoroacetyl)-methylamino]benzoic acid
CID 103513102
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
N,2-dimethyl-3-(methylamino)-N-pyridin-2-ylpropanamide
CID 79196155
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid
CID 61157495
2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid
CID 114161590
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide
CID 79196237
N-ethyl-2-methyl-3-(methylamino)-N-(2-methylphenyl)propanamide
CID 79196148
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide;hydrochloride
CID 119670324
N-(2-anilino-2-oxoethyl)-N,2-dimethyl-3-(methylamino)propanamide
CID 79203045

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid (CID 79201991) is 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid is CNCC(C)C(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid?
The InChIKey is AKJCPJUXSUXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(8-14-2)12(16)15(3)11-7-5-4-6-10(11)13(17)18/h4-7,9,14H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid?
2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 79201991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).