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

C11H21NO5S — CID 7075430

IUPAC(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/t8-,18?/m1/s1
InChIKeyCHRHIWCSFKPSGZ-XENHGZCFSA-N
MW279.36 g/mol
LogP1.08
Rot. Bonds5

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

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid (PubChem CID 7075430) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
PubChem CID7075430
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/t8-,18?/m1/s1
InChIKeyCHRHIWCSFKPSGZ-XENHGZCFSA-N
XLogP1.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
CID 21476315
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
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid?
The IUPAC name of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid (CID 7075430) is (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CCS(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid?
The InChIKey is CHRHIWCSFKPSGZ-XENHGZCFSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/t8-,18?/m1/s1.
What are the key properties of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid?
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 7075430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).