2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid

C15H22N2O3 — CID 82852404

IUPAC2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CCCC(C)N)cc1
InChIInChI=1S/C15H22N2O3/c1-11-6-8-13(9-7-11)17(10-15(19)20)14(18)5-3-4-12(2)16/h6-9,12H,3-5,10,16H2,1-2H3,(H,19,20)
InChIKeyVMBAOINLHLBYGL-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.93
Rot. Bonds7

About 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid

2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid (PubChem CID 82852404) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
PubChem CID82852404
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CCCC(C)N)cc1
InChIInChI=1S/C15H22N2O3/c1-11-6-8-13(9-7-11)17(10-15(19)20)14(18)5-3-4-12(2)16/h6-9,12H,3-5,10,16H2,1-2H3,(H,19,20)
InChIKeyVMBAOINLHLBYGL-UHFFFAOYSA-N
XLogP1.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161836
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid
CID 60832296
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
5-amino-N-ethyl-N-pyridin-4-ylhexanamide
CID 106935326
2-(N-(5-amino-4-methylpentanoyl)anilino)acetic acid
CID 82011215
2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
CID 61162256
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973

Frequently Asked Questions

What is the IUPAC name of 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid (CID 82852404) is 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)C(=O)CCCC(C)N)cc1.
What is the InChIKey of 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid?
The InChIKey is VMBAOINLHLBYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-6-8-13(9-7-11)17(10-15(19)20)14(18)5-3-4-12(2)16/h6-9,12H,3-5,10,16H2,1-2H3,(H,19,20).
What are the key properties of 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid?
2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 82852404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).