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

C18H35NO3S — CID 22811828

IUPAC(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C18H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-17(20)19(2)16(18(21)22)14-15-23-3/h16H,4-15H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeySPQQJXDHHQBWNG-INIZCTEOSA-N
MW345.55 g/mol
LogP4.57
Rot. Bonds15

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

(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 22811828) has the molecular formula C18H35NO3S and a molecular weight of 345.55 g/mol. Its IUPAC name is (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID22811828
Molecular FormulaC18H35NO3S
Molecular Weight345.55 g/mol
Exact Mass345.23
IUPAC Name(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C18H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-17(20)19(2)16(18(21)22)14-15-23-3/h16H,4-15H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeySPQQJXDHHQBWNG-INIZCTEOSA-N
XLogP4.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.57
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-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
CID 150539121
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
5-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)pentanamide
CID 107910661
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
ethane;N-methyl-N-propan-2-ylnonanamide
CID 142045586
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid (CID 22811828) is (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid is CCCCCCCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SPQQJXDHHQBWNG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-17(20)19(2)16(18(21)22)14-15-23-3/h16H,4-15H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 345.55 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22811828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).