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

C15H20N2O4 — CID 43172076

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
SMILESCC(=O)NC(C(=O)Nc1ccc(C)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H20N2O4/c1-8(2)13(16-10(4)18)14(19)17-12-6-5-9(3)7-11(12)15(20)21/h5-8,13H,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyRKDVPPZYBUPJOP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.79
Rot. Bonds5

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

2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid (PubChem CID 43172076) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
PubChem CID43172076
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
SMILESCC(=O)NC(C(=O)Nc1ccc(C)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H20N2O4/c1-8(2)13(16-10(4)18)14(19)17-12-6-5-9(3)7-11(12)15(20)21/h5-8,13H,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyRKDVPPZYBUPJOP-UHFFFAOYSA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-N-(2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 40917712
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
5-methyl-2-(2-phenoxypropanoylamino)benzoic acid
CID 2925600
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
CID 65292299
2-(3-acetamidoanilino)-5-methylbenzoic acid
CID 62515495
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid (CID 43172076) is 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid is CC(=O)NC(C(=O)Nc1ccc(C)cc1C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid?
The InChIKey is RKDVPPZYBUPJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-8(2)13(16-10(4)18)14(19)17-12-6-5-9(3)7-11(12)15(20)21/h5-8,13H,1-4H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 43172076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).