(2S)-2-(hexadecanoylamino)-4-methylpentanoic acid

C22H43NO3 — CID 14993928

IUPAC(2S)-2-(hexadecanoylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyUEWVQOCQZFYTBW-FQEVSTJZSA-N
MW369.59 g/mol
LogP6.08
Rot. Bonds18

About (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid

(2S)-2-(hexadecanoylamino)-4-methylpentanoic acid (PubChem CID 14993928) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexadecanoylamino)-4-methylpentanoic acid
PubChem CID14993928
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name(2S)-2-(hexadecanoylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyUEWVQOCQZFYTBW-FQEVSTJZSA-N
XLogP6.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid (CID 14993928) is (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid?
The InChIKey is UEWVQOCQZFYTBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid?
(2S)-2-(hexadecanoylamino)-4-methylpentanoic acid has a molecular weight of 369.59 g/mol, XLogP of 6.08, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexadecanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 14993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).