2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid

C11H21NO6S — CID 21476315

IUPAC2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-11(2,3)18-10(15)12(4)8(9(13)14)6-7-19(5,16)17/h8H,6-7H2,1-5H3,(H,13,14)
InChIKeyDWACNRSEVYBIBK-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.74
Rot. Bonds5

About 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 21476315) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID21476315
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-11(2,3)18-10(15)12(4)8(9(13)14)6-7-19(5,16)17/h8H,6-7H2,1-5H3,(H,13,14)
InChIKeyDWACNRSEVYBIBK-UHFFFAOYSA-N
XLogP0.74
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
5-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175682
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
CID 7075430
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid (CID 21476315) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid is CN(C(=O)OC(C)(C)C)C(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is DWACNRSEVYBIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-11(2,3)18-10(15)12(4)8(9(13)14)6-7-19(5,16)17/h8H,6-7H2,1-5H3,(H,13,14).
What are the key properties of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid?
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 295.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 21476315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).