5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid

C13H17N3O4 — CID 62638607

IUPAC5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
SMILESCNC(C)C(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7(14-3)12(18)16-11-5-4-9(15-8(2)17)6-10(11)13(19)20/h4-7,14H,1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYKZVHJQNTGBFSP-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.89
Rot. Bonds5

About 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid

5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid (PubChem CID 62638607) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
PubChem CID62638607
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
SMILESCNC(C)C(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7(14-3)12(18)16-11-5-4-9(15-8(2)17)6-10(11)13(19)20/h4-7,14H,1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYKZVHJQNTGBFSP-UHFFFAOYSA-N
XLogP0.89
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
CID 135236730
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
2-(methylamino)-N-(2,4,5-trichlorophenyl)propanamide
CID 60638641

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid?
The IUPAC name of 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid (CID 62638607) is 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid?
The canonical SMILES for 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid is CNC(C)C(=O)Nc1ccc(NC(C)=O)cc1C(=O)O.
What is the InChIKey of 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid?
The InChIKey is YKZVHJQNTGBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7(14-3)12(18)16-11-5-4-9(15-8(2)17)6-10(11)13(19)20/h4-7,14H,1-3H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid?
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 62638607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).