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

C11H21N3O4S3 — CID 145454696

IUPAC(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C11H21N3O4S3/c1-21-3-2-7(11(17)18)13-10(16)8(5-20)14-9(15)6(12)4-19/h6-8,19-20H,2-5,12H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1
InChIKeyWYZLWZNAWQNLGQ-FXQIFTODSA-N
MW355.51 g/mol
LogP-1.02
Rot. Bonds10

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

(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145454696) has the molecular formula C11H21N3O4S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145454696
Molecular FormulaC11H21N3O4S3
Molecular Weight355.51 g/mol
Exact Mass355.07
IUPAC Name(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C11H21N3O4S3/c1-21-3-2-7(11(17)18)13-10(16)8(5-20)14-9(15)6(12)4-19/h6-8,19-20H,2-5,12H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1
InChIKeyWYZLWZNAWQNLGQ-FXQIFTODSA-N
XLogP-1.02
TPSA121.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 145454696) is (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WYZLWZNAWQNLGQ-FXQIFTODSA-N. The full InChI is InChI=1S/C11H21N3O4S3/c1-21-3-2-7(11(17)18)13-10(16)8(5-20)14-9(15)6(12)4-19/h6-8,19-20H,2-5,12H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 355.51 g/mol, XLogP of -1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145454696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).