(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide

C9H18N2O3S — CID 175865110

IUPAC(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CSCC[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S.C4H7NO/c1-9-3-2-4(6)5(7)8;1-3(2)4(5)6/h4H,2-3,6H2,1H3,(H,7,8);1H2,2H3,(H2,5,6)/t4-;/m1./s1
InChIKeyHYLAJDHCBKCWMU-PGMHMLKASA-N
MW234.32 g/mol
LogP0.20
Rot. Bonds5

About (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide

(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide (PubChem CID 175865110) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide
PubChem CID175865110
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CSCC[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S.C4H7NO/c1-9-3-2-4(6)5(7)8;1-3(2)4(5)6/h4H,2-3,6H2,1H3,(H,7,8);1H2,2H3,(H2,5,6)/t4-;/m1./s1
InChIKeyHYLAJDHCBKCWMU-PGMHMLKASA-N
XLogP0.20
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
CID 157213909
CID 173007920
CID 173007920
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide (CID 175865110) is (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide is C=C(C)C(N)=O.CSCC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide?
The InChIKey is HYLAJDHCBKCWMU-PGMHMLKASA-N. The full InChI is InChI=1S/C5H11NO2S.C4H7NO/c1-9-3-2-4(6)5(7)8;1-3(2)4(5)6/h4H,2-3,6H2,1H3,(H,7,8);1H2,2H3,(H2,5,6)/t4-;/m1./s1.
What are the key properties of (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide?
(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide has a molecular weight of 234.32 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide is sourced from PubChem (CID 175865110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).