benzene;methyl 3-methyl-2-(sulfonylamino)butanoate

C12H17NO4S — CID 174810746

IUPACbenzene;methyl 3-methyl-2-(sulfonylamino)butanoate
SMILESCOC(=O)C(N=S(=O)=O)C(C)C.c1ccccc1
InChIInChI=1S/C6H11NO4S.C6H6/c1-4(2)5(6(8)11-3)7-12(9)10;1-2-4-6-5-3-1/h4-5H,1-3H3;1-6H
InChIKeyQJWLVSSOLICARB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.93
Rot. Bonds3

About benzene;methyl 3-methyl-2-(sulfonylamino)butanoate

benzene;methyl 3-methyl-2-(sulfonylamino)butanoate (PubChem CID 174810746) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is benzene;methyl 3-methyl-2-(sulfonylamino)butanoate.

Molecular Properties

Compound Namebenzene;methyl 3-methyl-2-(sulfonylamino)butanoate
PubChem CID174810746
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namebenzene;methyl 3-methyl-2-(sulfonylamino)butanoate
SMILESCOC(=O)C(N=S(=O)=O)C(C)C.c1ccccc1
InChIInChI=1S/C6H11NO4S.C6H6/c1-4(2)5(6(8)11-3)7-12(9)10;1-2-4-6-5-3-1/h4-5H,1-3H3;1-6H
InChIKeyQJWLVSSOLICARB-UHFFFAOYSA-N
XLogP1.93
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
CID 16754694
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
CID 72956571
(2R,3R)-3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
CID 162867940
methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 10377371
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
CID 159607588
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303

Frequently Asked Questions

What is the IUPAC name of benzene;methyl 3-methyl-2-(sulfonylamino)butanoate?
The IUPAC name of benzene;methyl 3-methyl-2-(sulfonylamino)butanoate (CID 174810746) is benzene;methyl 3-methyl-2-(sulfonylamino)butanoate.
What is the SMILES notation for benzene;methyl 3-methyl-2-(sulfonylamino)butanoate?
The canonical SMILES for benzene;methyl 3-methyl-2-(sulfonylamino)butanoate is COC(=O)C(N=S(=O)=O)C(C)C.c1ccccc1.
What is the InChIKey of benzene;methyl 3-methyl-2-(sulfonylamino)butanoate?
The InChIKey is QJWLVSSOLICARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.C6H6/c1-4(2)5(6(8)11-3)7-12(9)10;1-2-4-6-5-3-1/h4-5H,1-3H3;1-6H.
What are the key properties of benzene;methyl 3-methyl-2-(sulfonylamino)butanoate?
benzene;methyl 3-methyl-2-(sulfonylamino)butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methyl 3-methyl-2-(sulfonylamino)butanoate is sourced from PubChem (CID 174810746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).