(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid

C14H29NO2S — CID 22811822

IUPAC(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCN(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-4-5-6-7-8-9-11-15(2)13(14(16)17)10-12-18-3/h13H,4-12H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyNPPCWBQOJGXFKO-ZDUSSCGKSA-N
MW275.46 g/mol
LogP3.48
Rot. Bonds12

About (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 22811822) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID22811822
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCN(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-4-5-6-7-8-9-11-15(2)13(14(16)17)10-12-18-3/h13H,4-12H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyNPPCWBQOJGXFKO-ZDUSSCGKSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
CID 150539121
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid
CID 103090457
2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
CID 22144137
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
(2R)-2-amino-N,N-dihexyl-4-methylsulfanylbutanamide
CID 104907780
2-(dimethylamino)tetracosanoic acid
CID 19101458
(2R)-3-methyl-2-[methyl(undecyl)amino]butanoic acid
CID 154125332
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
CID 175431061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid (CID 22811822) is (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid is CCCCCCCCN(C)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NPPCWBQOJGXFKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-4-5-6-7-8-9-11-15(2)13(14(16)17)10-12-18-3/h13H,4-12H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 275.46 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22811822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).