propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H32ClNO4S — CID 11774734

IUPACpropan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CSCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C21H32ClNO4S/c1-14(2)18(13-28-12-16-8-10-17(22)11-9-16)23(19(24)26-15(3)4)20(25)27-21(5,6)7/h8-11,14-15,18H,12-13H2,1-7H3/t18-/m1/s1
InChIKeyCBUBYWZMWMQCGH-GOSISDBHSA-N
MW430.01 g/mol
LogP6.38
Rot. Bonds7

About propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11774734) has the molecular formula C21H32ClNO4S and a molecular weight of 430.01 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11774734
Molecular FormulaC21H32ClNO4S
Molecular Weight430.01 g/mol
Exact Mass429.17
IUPAC Namepropan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CSCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C21H32ClNO4S/c1-14(2)18(13-28-12-16-8-10-17(22)11-9-16)23(19(24)26-15(3)4)20(25)27-21(5,6)7/h8-11,14-15,18H,12-13H2,1-7H3/t18-/m1/s1
InChIKeyCBUBYWZMWMQCGH-GOSISDBHSA-N
XLogP6.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.01
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
tert-butyl N-[4-(ethylsulfanylmethyl)phenyl]-N-(1-oxopropan-2-yl)carbamate
CID 87652150
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
CID 64689110
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594
1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 114790545
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11774734) is propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CSCc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CBUBYWZMWMQCGH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32ClNO4S/c1-14(2)18(13-28-12-16-8-10-17(22)11-9-16)23(19(24)26-15(3)4)20(25)27-21(5,6)7/h8-11,14-15,18H,12-13H2,1-7H3/t18-/m1/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 430.01 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-methylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11774734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).