(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid

C10H20N2O5S3 — CID 88722739

IUPAC(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)N[C@@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O5S3/c1-18-5-3-7(9(13)14)11-20(17)12-8(10(15)16)4-6-19-2/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyMBSPTZMHQNISQH-YUMQZZPRSA-N
MW344.48 g/mol
LogP0.16
Rot. Bonds12

About (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 88722739) has the molecular formula C10H20N2O5S3 and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID88722739
Molecular FormulaC10H20N2O5S3
Molecular Weight344.48 g/mol
Exact Mass344.05
IUPAC Name(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)N[C@@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O5S3/c1-18-5-3-7(9(13)14)11-20(17)12-8(10(15)16)4-6-19-2/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyMBSPTZMHQNISQH-YUMQZZPRSA-N
XLogP0.16
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
CID 71572902
(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
CID 170843089
CID 170843089
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
CID 87269136
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid (CID 88722739) is (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)N[C@@H](CCSC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MBSPTZMHQNISQH-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O5S3/c1-18-5-3-7(9(13)14)11-20(17)12-8(10(15)16)4-6-19-2/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 344.48 g/mol, XLogP of 0.16, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 88722739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).