(2S)-3-methyl-2-(octadecanoylamino)butanoic acid

C23H45NO3 — CID 14809078

IUPAC(2S)-3-methyl-2-(octadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKeySIPMISGYHBUSIB-QFIPXVFZSA-N
MW383.62 g/mol
LogP6.47
Rot. Bonds19

About (2S)-3-methyl-2-(octadecanoylamino)butanoic acid

(2S)-3-methyl-2-(octadecanoylamino)butanoic acid (PubChem CID 14809078) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is (2S)-3-methyl-2-(octadecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(octadecanoylamino)butanoic acid
PubChem CID14809078
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name(2S)-3-methyl-2-(octadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKeySIPMISGYHBUSIB-QFIPXVFZSA-N
XLogP6.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.47
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)-3-methyl-2-(octadecanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(octadecanoylamino)butanoic acid (CID 14809078) is (2S)-3-methyl-2-(octadecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(octadecanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(octadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(octadecanoylamino)butanoic acid?
The InChIKey is SIPMISGYHBUSIB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(octadecanoylamino)butanoic acid?
(2S)-3-methyl-2-(octadecanoylamino)butanoic acid has a molecular weight of 383.62 g/mol, XLogP of 6.47, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(octadecanoylamino)butanoic acid is sourced from PubChem (CID 14809078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).