(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid

C11H21N3O4S2 — CID 145454631

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C11H21N3O4S2/c1-6(13-10(16)7(12)5-19)9(15)14-8(11(17)18)3-4-20-2/h6-8,19H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1
InChIKeyBGIRVSMUAJMGOK-FXQIFTODSA-N
MW323.44 g/mol
LogP-0.93
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145454631) has the molecular formula C11H21N3O4S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145454631
Molecular FormulaC11H21N3O4S2
Molecular Weight323.44 g/mol
Exact Mass323.10
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C11H21N3O4S2/c1-6(13-10(16)7(12)5-19)9(15)14-8(11(17)18)3-4-20-2/h6-8,19H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1
InChIKeyBGIRVSMUAJMGOK-FXQIFTODSA-N
XLogP-0.93
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 145454631) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BGIRVSMUAJMGOK-FXQIFTODSA-N. The full InChI is InChI=1S/C11H21N3O4S2/c1-6(13-10(16)7(12)5-19)9(15)14-8(11(17)18)3-4-20-2/h6-8,19H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 323.44 g/mol, XLogP of -0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145454631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).