(5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid

C9H15NO3S — CID 87501078

IUPAC(5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid
SMILESCN[C@@H](CCSC)C(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO3S/c1-10-7(5-6-14-2)8(11)3-4-9(12)13/h3-4,7,10H,5-6H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyQLZOILYWBXKURS-ZETCQYMHSA-N
MW217.29 g/mol
LogP0.54
Rot. Bonds7

About (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid

(5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid (PubChem CID 87501078) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid.

Molecular Properties

Compound Name(5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid
PubChem CID87501078
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid
SMILESCN[C@@H](CCSC)C(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO3S/c1-10-7(5-6-14-2)8(11)3-4-9(12)13/h3-4,7,10H,5-6H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyQLZOILYWBXKURS-ZETCQYMHSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
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-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
2-hydroxy-3-(methylamino)-5-methylsulfanylpentanoic acid
CID 20660327
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-(ethenylamino)-4-methylsulfanylbutanoic acid
CID 130301190
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid?
The IUPAC name of (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid (CID 87501078) is (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid.
What is the SMILES notation for (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid?
The canonical SMILES for (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid is CN[C@@H](CCSC)C(=O)C=CC(=O)O.
What is the InChIKey of (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid?
The InChIKey is QLZOILYWBXKURS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-10-7(5-6-14-2)8(11)3-4-9(12)13/h3-4,7,10H,5-6H2,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid?
(5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(methylamino)-7-methylsulfanyl-4-oxohept-2-enoic acid is sourced from PubChem (CID 87501078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).