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

C14H27NO3 — CID 15021466

IUPAC(2S)-4-methyl-2-(octanoylamino)pentanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyNJIYXAMLJYXSKJ-LBPRGKRZSA-N
MW257.37 g/mol
LogP2.96
Rot. Bonds10

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

(2S)-4-methyl-2-(octanoylamino)pentanoic acid (PubChem CID 15021466) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-(octanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(octanoylamino)pentanoic acid
PubChem CID15021466
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(2S)-4-methyl-2-(octanoylamino)pentanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyNJIYXAMLJYXSKJ-LBPRGKRZSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.96
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-(tetracosanoylamino)pentanoic acid
CID 171116901
(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-(octanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(octanoylamino)pentanoic acid (CID 15021466) is (2S)-4-methyl-2-(octanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(octanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(octanoylamino)pentanoic acid is CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(octanoylamino)pentanoic acid?
The InChIKey is NJIYXAMLJYXSKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(octanoylamino)pentanoic acid?
(2S)-4-methyl-2-(octanoylamino)pentanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(octanoylamino)pentanoic acid is sourced from PubChem (CID 15021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).