methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate

C18H35NO3S — CID 102001330

IUPACmethyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C18H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15-23-3)18(21)22-2/h16H,4-15H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyNWLHNDSEMLTZIW-INIZCTEOSA-N
MW345.55 g/mol
LogP4.32
Rot. Bonds15

About methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate (PubChem CID 102001330) has the molecular formula C18H35NO3S and a molecular weight of 345.55 g/mol. Its IUPAC name is methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
PubChem CID102001330
Molecular FormulaC18H35NO3S
Molecular Weight345.55 g/mol
Exact Mass345.23
IUPAC Namemethyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C18H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15-23-3)18(21)22-2/h16H,4-15H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyNWLHNDSEMLTZIW-INIZCTEOSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
CID 86585326
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate (CID 102001330) is methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate is CCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is NWLHNDSEMLTZIW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15-23-3)18(21)22-2/h16H,4-15H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 345.55 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 102001330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).