(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid

C23H46N2O9S3 — CID 159021654

IUPAC(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
SMILESCSC(C)(C)C(O)C(=O)O.CSC(C)(C)[C@H](N)C(=O)O.CSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4S.C6H13NO2S.C6H12O3S/c1-10(2,3)16-9(15)12-7(8(13)14)11(4,5)17-6;2*1-6(2,10-3)4(7)5(8)9/h7H,1-6H3,(H,12,15)(H,13,14);4H,7H2,1-3H3,(H,8,9);4,7H,1-3H3,(H,8,9)/t7-;4-;/m11./s1
InChIKeyJTTVESDUTYHFQC-ASEJCATMSA-N
MW590.83 g/mol
LogP3.22
Rot. Bonds10

About (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid

(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid (PubChem CID 159021654) has the molecular formula C23H46N2O9S3 and a molecular weight of 590.83 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
PubChem CID159021654
Molecular FormulaC23H46N2O9S3
Molecular Weight590.83 g/mol
Exact Mass590.24
IUPAC Name(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
SMILESCSC(C)(C)C(O)C(=O)O.CSC(C)(C)[C@H](N)C(=O)O.CSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4S.C6H13NO2S.C6H12O3S/c1-10(2,3)16-9(15)12-7(8(13)14)11(4,5)17-6;2*1-6(2,10-3)4(7)5(8)9/h7H,1-6H3,(H,12,15)(H,13,14);4H,7H2,1-3H3,(H,8,9);4,7H,1-3H3,(H,8,9)/t7-;4-;/m11./s1
InChIKeyJTTVESDUTYHFQC-ASEJCATMSA-N
XLogP3.22
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
(2R)-2-hydrazinyl-3-methyl-3-methylsulfanylbutanoic acid
CID 139696264
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid
CID 87134491
(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118219392
3,3-dimethyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59940785
(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154729026
2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154730311
2-amino-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123216246
3-methyl-2-(methylamino)-3-methylsulfanylbutanoic acid;vanadium
CID 160694927
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid (CID 159021654) is (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid is CSC(C)(C)C(O)C(=O)O.CSC(C)(C)[C@H](N)C(=O)O.CSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
The InChIKey is JTTVESDUTYHFQC-ASEJCATMSA-N. The full InChI is InChI=1S/C11H21NO4S.C6H13NO2S.C6H12O3S/c1-10(2,3)16-9(15)12-7(8(13)14)11(4,5)17-6;2*1-6(2,10-3)4(7)5(8)9/h7H,1-6H3,(H,12,15)(H,13,14);4H,7H2,1-3H3,(H,8,9);4,7H,1-3H3,(H,8,9)/t7-;4-;/m11./s1.
What are the key properties of (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid has a molecular weight of 590.83 g/mol, XLogP of 3.22, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-methylsulfanylbutanoic acid;2-hydroxy-3-methyl-3-methylsulfanylbutanoic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid is sourced from PubChem (CID 159021654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).