2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid

C16H24N2O3 — CID 65292299

IUPAC2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)CCCC(C)N)c(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-10-7-8-14(13(9-10)16(20)21)18-15(19)11(2)5-4-6-12(3)17/h7-9,11-12H,4-6,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyCWQAEKYDDDXBJQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.79
Rot. Bonds7

About 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid

2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid (PubChem CID 65292299) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
PubChem CID65292299
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)CCCC(C)N)c(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-10-7-8-14(13(9-10)16(20)21)18-15(19)11(2)5-4-6-12(3)17/h7-9,11-12H,4-6,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyCWQAEKYDDDXBJQ-UHFFFAOYSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
CID 65291238
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
6-amino-N-(3,5-dimethylphenyl)-2-methylheptanamide
CID 65292589
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
CID 80543580
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
6-amino-N-(5-chloro-2-fluorophenyl)-2-methylheptanamide
CID 65292812
6-amino-N-(3-bromo-2-methylphenyl)-2-methylheptanamide
CID 107625137
6-amino-N-[2-(ethoxymethyl)phenyl]-2-methylheptanamide
CID 65290260
6-amino-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)heptanamide
CID 65293190
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
6-amino-1-(2-methoxy-5-methylphenyl)-2-methylheptan-1-one
CID 116574340

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid (CID 65292299) is 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)C(C)CCCC(C)N)c(C(=O)O)c1.
What is the InChIKey of 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid?
The InChIKey is CWQAEKYDDDXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-7-8-14(13(9-10)16(20)21)18-15(19)11(2)5-4-6-12(3)17/h7-9,11-12H,4-6,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid?
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 65292299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).