chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate

C11H20ClNO6S — CID 165439209

IUPACchloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(=O)=O)C(=O)OCCl
InChIInChI=1S/C11H20ClNO6S/c1-11(2,3)19-10(15)13-8(9(14)18-7-12)5-6-20(4,16)17/h8H,5-7H2,1-4H3,(H,13,15)
InChIKeyNEIRSDYNTALERR-UHFFFAOYSA-N
MW329.80 g/mol
LogP1.05
Rot. Bonds6

About chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate (PubChem CID 165439209) has the molecular formula C11H20ClNO6S and a molecular weight of 329.80 g/mol. Its IUPAC name is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
PubChem CID165439209
Molecular FormulaC11H20ClNO6S
Molecular Weight329.80 g/mol
Exact Mass329.07
IUPAC Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(=O)=O)C(=O)OCCl
InChIInChI=1S/C11H20ClNO6S/c1-11(2,3)19-10(15)13-8(9(14)18-7-12)5-6-20(4,16)17/h8H,5-7H2,1-4H3,(H,13,15)
InChIKeyNEIRSDYNTALERR-UHFFFAOYSA-N
XLogP1.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
CID 10567784
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate?
The IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate (CID 165439209) is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate.
What is the SMILES notation for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate?
The canonical SMILES for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate is CC(C)(C)OC(=O)NC(CCS(C)(=O)=O)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate?
The InChIKey is NEIRSDYNTALERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO6S/c1-11(2,3)19-10(15)13-8(9(14)18-7-12)5-6-20(4,16)17/h8H,5-7H2,1-4H3,(H,13,15).
What are the key properties of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate?
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate has a molecular weight of 329.80 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 165439209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).