(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid

C30H59NO3 — CID 171116901

IUPAC(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C30H59NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)31-28(30(33)34)26-27(2)3/h27-28H,4-26H2,1-3H3,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyXPKTWTPADFYJKV-NDEPHWFRSA-N
MW481.81 g/mol
LogP9.20
Rot. Bonds26

About (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid

(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid (PubChem CID 171116901) has the molecular formula C30H59NO3 and a molecular weight of 481.81 g/mol. Its IUPAC name is (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
PubChem CID171116901
Molecular FormulaC30H59NO3
Molecular Weight481.81 g/mol
Exact Mass481.45
IUPAC Name(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C30H59NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)31-28(30(33)34)26-27(2)3/h27-28H,4-26H2,1-3H3,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyXPKTWTPADFYJKV-NDEPHWFRSA-N
XLogP9.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 59.20
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)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid (CID 171116901) is (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid?
The InChIKey is XPKTWTPADFYJKV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H59NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)31-28(30(33)34)26-27(2)3/h27-28H,4-26H2,1-3H3,(H,31,32)(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid?
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid has a molecular weight of 481.81 g/mol, XLogP of 9.20, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid is sourced from PubChem (CID 171116901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).