6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid

C24H46N2O4 — CID 87721660

IUPAC6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C24H46N2O4/c1-4-5-6-7-8-9-10-11-13-16-22(27)26-21(19-20(2)3)24(30)25-18-15-12-14-17-23(28)29/h20-21H,4-19H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyKQLHDYXVNHKBIP-NRFANRHFSA-N
MW426.64 g/mol
LogP5.20
Rot. Bonds20

About 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid

6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 87721660) has the molecular formula C24H46N2O4 and a molecular weight of 426.64 g/mol. Its IUPAC name is 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid
PubChem CID87721660
Molecular FormulaC24H46N2O4
Molecular Weight426.64 g/mol
Exact Mass426.35
IUPAC Name6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C24H46N2O4/c1-4-5-6-7-8-9-10-11-13-16-22(27)26-21(19-20(2)3)24(30)25-18-15-12-14-17-23(28)29/h20-21H,4-19H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyKQLHDYXVNHKBIP-NRFANRHFSA-N
XLogP5.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid (CID 87721660) is 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid?
The InChIKey is KQLHDYXVNHKBIP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H46N2O4/c1-4-5-6-7-8-9-10-11-13-16-22(27)26-21(19-20(2)3)24(30)25-18-15-12-14-17-23(28)29/h20-21H,4-19H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t21-/m0/s1.
What are the key properties of 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid?
6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 426.64 g/mol, XLogP of 5.20, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 87721660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).