2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid

C14H27N3O4 — CID 89183168

IUPAC2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C14H27N3O4/c1-10(2)8-11(14(21)16-9-13(19)20)17-12(18)6-4-3-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyKNHBIDJHVDGNID-NSHDSACASA-N
MW301.39 g/mol
LogP0.24
Rot. Bonds11

About 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid (PubChem CID 89183168) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid
PubChem CID89183168
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C14H27N3O4/c1-10(2)8-11(14(21)16-9-13(19)20)17-12(18)6-4-3-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyKNHBIDJHVDGNID-NSHDSACASA-N
XLogP0.24
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424310
(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide
CID 89070507
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306571
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 175735933
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18488807
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid (CID 89183168) is 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)CCCCCN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid?
The InChIKey is KNHBIDJHVDGNID-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O4/c1-10(2)8-11(14(21)16-9-13(19)20)17-12(18)6-4-3-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid has a molecular weight of 301.39 g/mol, XLogP of 0.24, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 89183168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).