2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid

C11H18N2O4S — CID 175868828

IUPAC2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid
SMILESC#CCCC(NN[C@@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-3-4-5-8(10(14)15)12-13-9(11(16)17)6-7-18-2/h1,8-9,12-13H,4-7H2,2H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyLVSINEYVEWHWPC-GKAPJAKFSA-N
MW274.34 g/mol
LogP0.15
Rot. Bonds10

About 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid

2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid (PubChem CID 175868828) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid.

Molecular Properties

Compound Name2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid
PubChem CID175868828
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid
SMILESC#CCCC(NN[C@@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-3-4-5-8(10(14)15)12-13-9(11(16)17)6-7-18-2/h1,8-9,12-13H,4-7H2,2H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyLVSINEYVEWHWPC-GKAPJAKFSA-N
XLogP0.15
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
CID 87269136
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid
CID 175760492
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
CID 54033241
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid?
The IUPAC name of 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid (CID 175868828) is 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid.
What is the SMILES notation for 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid?
The canonical SMILES for 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid is C#CCCC(NN[C@@H](CCSC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid?
The InChIKey is LVSINEYVEWHWPC-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-4-5-8(10(14)15)12-13-9(11(16)17)6-7-18-2/h1,8-9,12-13H,4-7H2,2H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid?
2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.15, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid is sourced from PubChem (CID 175868828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).