dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate

C19H36ClNO3S — CID 141251552

IUPACdodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)CCl
InChIInChI=1S/C19H36ClNO3S/c1-3-4-5-6-7-8-9-10-11-12-14-24-19(23)17(13-15-25-2)21-18(22)16-20/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyXJPIAIUSUHWXHA-KRWDZBQOSA-N
MW394.02 g/mol
LogP4.93
Rot. Bonds17

About dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate

dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate (PubChem CID 141251552) has the molecular formula C19H36ClNO3S and a molecular weight of 394.02 g/mol. Its IUPAC name is dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
PubChem CID141251552
Molecular FormulaC19H36ClNO3S
Molecular Weight394.02 g/mol
Exact Mass393.21
IUPAC Namedodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)CCl
InChIInChI=1S/C19H36ClNO3S/c1-3-4-5-6-7-8-9-10-11-12-14-24-19(23)17(13-15-25-2)21-18(22)16-20/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyXJPIAIUSUHWXHA-KRWDZBQOSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.02
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 98398294
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate (CID 141251552) is dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate is CCCCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)CCl.
What is the InChIKey of dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XJPIAIUSUHWXHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H36ClNO3S/c1-3-4-5-6-7-8-9-10-11-12-14-24-19(23)17(13-15-25-2)21-18(22)16-20/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 394.02 g/mol, XLogP of 4.93, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 141251552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).