5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid

C14H19N3O4 — CID 61157962

IUPAC5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-7(2)12(15)13(19)17-11-5-4-9(16-8(3)18)6-10(11)14(20)21/h4-7,12H,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyMSAJTFOHJVJWRZ-LBPRGKRZSA-N
MW293.32 g/mol
LogP1.26
Rot. Bonds5

About 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid

5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid (PubChem CID 61157962) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
PubChem CID61157962
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-7(2)12(15)13(19)17-11-5-4-9(16-8(3)18)6-10(11)14(20)21/h4-7,12H,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyMSAJTFOHJVJWRZ-LBPRGKRZSA-N
XLogP1.26
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462
N-(5-acetamido-2-methylphenyl)-2-amino-3-methylbutanamide
CID 43697583
5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
CID 61159504
(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride
CID 119276951
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide
CID 119278958
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid?
The IUPAC name of 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid (CID 61157962) is 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid?
The canonical SMILES for 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid is CC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid?
The InChIKey is MSAJTFOHJVJWRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-7(2)12(15)13(19)17-11-5-4-9(16-8(3)18)6-10(11)14(20)21/h4-7,12H,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid?
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 61157962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).