(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid

C14H25NO5S2 — CID 162020373

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid
SMILESC=CC(=O)C[C@@H](CCSC)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C9H14O3S.C5H11NO2S/c1-3-8(10)6-7(9(11)12)4-5-13-2;1-9-3-2-4(6)5(7)8/h3,7H,1,4-6H2,2H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t7-;4-/m10/s1
InChIKeyYURCXEAQUAFTJL-NFPGDTMVSA-N
MW351.49 g/mol
LogP1.74
Rot. Bonds11

About (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid (PubChem CID 162020373) has the molecular formula C14H25NO5S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid
PubChem CID162020373
Molecular FormulaC14H25NO5S2
Molecular Weight351.49 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid
SMILESC=CC(=O)C[C@@H](CCSC)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C9H14O3S.C5H11NO2S/c1-3-8(10)6-7(9(11)12)4-5-13-2;1-9-3-2-4(6)5(7)8/h3,7H,1,4-6H2,2H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t7-;4-/m10/s1
InChIKeyYURCXEAQUAFTJL-NFPGDTMVSA-N
XLogP1.74
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;prop-2-enamide
CID 87308343
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
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;molybdenum
CID 174796438
CID 173007920
CID 173007920
(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 (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid (CID 162020373) is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid is C=CC(=O)C[C@@H](CCSC)C(=O)O.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid?
The InChIKey is YURCXEAQUAFTJL-NFPGDTMVSA-N. The full InChI is InChI=1S/C9H14O3S.C5H11NO2S/c1-3-8(10)6-7(9(11)12)4-5-13-2;1-9-3-2-4(6)5(7)8/h3,7H,1,4-6H2,2H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t7-;4-/m10/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid?
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid has a molecular weight of 351.49 g/mol, XLogP of 1.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid is sourced from PubChem (CID 162020373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).