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

C29H57NO3 — CID 171117118

IUPAC(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C29H57NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31)30-28(26(2)3)29(32)33/h26,28H,4-25H2,1-3H3,(H,30,31)(H,32,33)/t28-/m0/s1
InChIKeyJWTUIAASGMXBSZ-NDEPHWFRSA-N
MW467.78 g/mol
LogP8.81
Rot. Bonds25

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

(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid (PubChem CID 171117118) has the molecular formula C29H57NO3 and a molecular weight of 467.78 g/mol. Its IUPAC name is (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
PubChem CID171117118
Molecular FormulaC29H57NO3
Molecular Weight467.78 g/mol
Exact Mass467.43
IUPAC Name(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C29H57NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31)30-28(26(2)3)29(32)33/h26,28H,4-25H2,1-3H3,(H,30,31)(H,32,33)/t28-/m0/s1
InChIKeyJWTUIAASGMXBSZ-NDEPHWFRSA-N
XLogP8.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 58.81
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

2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid (CID 171117118) is (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid?
The InChIKey is JWTUIAASGMXBSZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H57NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31)30-28(26(2)3)29(32)33/h26,28H,4-25H2,1-3H3,(H,30,31)(H,32,33)/t28-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid?
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid has a molecular weight of 467.78 g/mol, XLogP of 8.81, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(tetracosanoylamino)butanoic acid is sourced from PubChem (CID 171117118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).