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

C24H47NO3 — CID 90103267

IUPAC(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C24H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h21,23H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t21?,23-/m0/s1
InChIKeyUQWJBYKWVVOSQB-YANBTOMASA-N
MW397.64 g/mol
LogP6.86
Rot. Bonds20

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

(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid (PubChem CID 90103267) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
PubChem CID90103267
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C24H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h21,23H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t21?,23-/m0/s1
InChIKeyUQWJBYKWVVOSQB-YANBTOMASA-N
XLogP6.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.86
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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Related Compounds

(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid (CID 90103267) is (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid?
The InChIKey is UQWJBYKWVVOSQB-YANBTOMASA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h21,23H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t21?,23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(octadecanoylamino)pentanoic acid?
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid has a molecular weight of 397.64 g/mol, XLogP of 6.86, 20 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)pentanoic acid is sourced from PubChem (CID 90103267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).