(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid

C15H22N2O7S — CID 162335100

IUPAC(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid
SMILESC[C@@](N)(CSCc1ccccc1)C(N)=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H16N2OS.C4H6O6/c1-11(13,10(12)14)8-15-7-9-5-3-2-4-6-9;5-1(3(7)8)2(6)4(9)10/h2-6H,7-8,13H2,1H3,(H2,12,14);1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m1./s1
InChIKeyOBYWDEOSSLOLHG-RFVHGSKJSA-N
MW374.42 g/mol
LogP-1.00
Rot. Bonds8

About (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid

(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid (PubChem CID 162335100) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid
PubChem CID162335100
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid
SMILESC[C@@](N)(CSCc1ccccc1)C(N)=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H16N2OS.C4H6O6/c1-11(13,10(12)14)8-15-7-9-5-3-2-4-6-9;5-1(3(7)8)2(6)4(9)10/h2-6H,7-8,13H2,1H3,(H2,12,14);1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m1./s1
InChIKeyOBYWDEOSSLOLHG-RFVHGSKJSA-N
XLogP-1.00
TPSA184.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

bis((2R)-2-amino-3-benzylsulfanyl-2-methylpropanamide);(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2-amino-3-benzylsulfanyl-2-methylpropanamide;(2S)-2-amino-3-benzylsulfanyl-2-methylpropanoic acid;triiodovanadium
CID 162244057
(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide
CID 10698489
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
2-amino-3-(4-benzylsulfanylphenyl)-2-methylpropanamide
CID 151945338
1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid (CID 162335100) is (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid is C[C@@](N)(CSCc1ccccc1)C(N)=O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid?
The InChIKey is OBYWDEOSSLOLHG-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H16N2OS.C4H6O6/c1-11(13,10(12)14)8-15-7-9-5-3-2-4-6-9;5-1(3(7)8)2(6)4(9)10/h2-6H,7-8,13H2,1H3,(H2,12,14);1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m1./s1.
What are the key properties of (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid?
(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid has a molecular weight of 374.42 g/mol, XLogP of -1.00, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162335100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).