tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C10H18ClNO3S — CID 131217550

IUPACtert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C10H18ClNO3S/c1-10(2,3)15-9(14)12-7(8(11)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyNKOUVCDVWBRWSM-ZETCQYMHSA-N
MW267.78 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 131217550) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID131217550
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC Nametert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C10H18ClNO3S/c1-10(2,3)15-9(14)12-7(8(11)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyNKOUVCDVWBRWSM-ZETCQYMHSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
2-methylprop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11748703
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
tert-butyl N-[(2S)-1-(3-ethylpent-1-yn-3-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 100996656
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 131217550) is tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NKOUVCDVWBRWSM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-10(2,3)15-9(14)12-7(8(11)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 267.78 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131217550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).