2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid

C14H22N2O4S — CID 158339063

IUPAC2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESCSCCC(N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C5H11NO2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6,10H2,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t8-;/m0./s1
InChIKeyGQYAUZAWKROOLF-QRPNPIFTSA-N
MW314.41 g/mol
LogP0.79
Rot. Bonds7

About 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid

2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid (PubChem CID 158339063) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
PubChem CID158339063
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESCSCCC(N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C5H11NO2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6,10H2,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t8-;/m0./s1
InChIKeyGQYAUZAWKROOLF-QRPNPIFTSA-N
XLogP0.79
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 131712175
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 69285678

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid (CID 158339063) is 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid is CSCCC(N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The InChIKey is GQYAUZAWKROOLF-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C5H11NO2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6,10H2,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t8-;/m0./s1.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid has a molecular weight of 314.41 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid is sourced from PubChem (CID 158339063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).