(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane

C10H23NO6S2 — CID 88801630

IUPAC(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane
SMILESCCCC(=O)O.CS(=O)CC[C@H](N)C(=O)O.CSO
InChIInChI=1S/C5H11NO3S.C4H8O2.CH4OS/c1-10(9)3-2-4(6)5(7)8;1-2-3-4(5)6;1-3-2/h4H,2-3,6H2,1H3,(H,7,8);2-3H2,1H3,(H,5,6);2H,1H3/t4-,10?;;/m0../s1
InChIKeyWDNBGYHTTQODBW-SUXKNWAXSA-N
MW317.43 g/mol
LogP0.86
Rot. Bonds6

About (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane

(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane (PubChem CID 88801630) has the molecular formula C10H23NO6S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane
PubChem CID88801630
Molecular FormulaC10H23NO6S2
Molecular Weight317.43 g/mol
Exact Mass317.10
IUPAC Name(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane
SMILESCCCC(=O)O.CS(=O)CC[C@H](N)C(=O)O.CSO
InChIInChI=1S/C5H11NO3S.C4H8O2.CH4OS/c1-10(9)3-2-4(6)5(7)8;1-2-3-4(5)6;1-3-2/h4H,2-3,6H2,1H3,(H,7,8);2-3H2,1H3,(H,5,6);2H,1H3/t4-,10?;;/m0../s1
InChIKeyWDNBGYHTTQODBW-SUXKNWAXSA-N
XLogP0.86
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminohexanoic acid;(2S)-2-amino-4-methylsulfinylbutanoic acid
CID 90017502
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899
2-aminopentanedioic acid;propyl thiohypofluorite
CID 143896188
(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid
CID 174889965
(2R)-2-amino-4-butylsulfinylbutanoic acid
CID 46780925
(2R)-2-amino-4-[(R)-butylsulfinyl]butanoic acid
CID 14071075
2-amino-4-methylpentanoic acid;butanoic acid
CID 175118720
2-aminopentanoic acid;pentanoic acid
CID 158644900
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2-aminopentanedioic acid
CID 611
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane?
The IUPAC name of (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane (CID 88801630) is (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane.
What is the SMILES notation for (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane?
The canonical SMILES for (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane is CCCC(=O)O.CS(=O)CC[C@H](N)C(=O)O.CSO.
What is the InChIKey of (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane?
The InChIKey is WDNBGYHTTQODBW-SUXKNWAXSA-N. The full InChI is InChI=1S/C5H11NO3S.C4H8O2.CH4OS/c1-10(9)3-2-4(6)5(7)8;1-2-3-4(5)6;1-3-2/h4H,2-3,6H2,1H3,(H,7,8);2-3H2,1H3,(H,5,6);2H,1H3/t4-,10?;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane?
(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane has a molecular weight of 317.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane is sourced from PubChem (CID 88801630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).