(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide

C12H25N3O2 — CID 89070507

IUPAC(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCN)C(N)=O
InChIInChI=1S/C12H25N3O2/c1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13/h9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16)/t10-/m0/s1
InChIKeySVZWWHDRGIPKNG-JTQLQIEISA-N
MW243.35 g/mol
LogP0.52
Rot. Bonds9

About (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide

(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide (PubChem CID 89070507) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide
PubChem CID89070507
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCN)C(N)=O
InChIInChI=1S/C12H25N3O2/c1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13/h9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16)/t10-/m0/s1
InChIKeySVZWWHDRGIPKNG-JTQLQIEISA-N
XLogP0.52
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 46865330
(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
CID 167209881
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-(tridecanoylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10171146
2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid
CID 89183168
(2S)-2-[[(2S)-5-amino-2-(butanoylamino)pentanoyl]amino]-4-methylpentanamide
CID 138591148
2-(4-aminobutanoylamino)-N,N,4-trimethylpentanamide
CID 43699929
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]octanamide
CID 71591729
N-[(2R)-1,4-diamino-1-oxobutan-2-yl]decanamide
CID 142575651
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 10129417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide?
The IUPAC name of (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide (CID 89070507) is (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide is CC(C)C[C@H](NC(=O)CCCCCN)C(N)=O.
What is the InChIKey of (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide?
The InChIKey is SVZWWHDRGIPKNG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13/h9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide?
(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide has a molecular weight of 243.35 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-aminohexanoylamino)-4-methylpentanamide is sourced from PubChem (CID 89070507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).