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

C10H19N3O4S2 — CID 145454747

IUPAC(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C10H19N3O4S2/c1-19-3-2-7(10(16)17)13-8(14)4-12-9(15)6(11)5-18/h6-7,18H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
InChIKeyZQHQTSONVIANQR-BQBZGAKWSA-N
MW309.41 g/mol
LogP-1.32
Rot. Bonds9

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

(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145454747) has the molecular formula C10H19N3O4S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145454747
Molecular FormulaC10H19N3O4S2
Molecular Weight309.41 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C10H19N3O4S2/c1-19-3-2-7(10(16)17)13-8(14)4-12-9(15)6(11)5-18/h6-7,18H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
InChIKeyZQHQTSONVIANQR-BQBZGAKWSA-N
XLogP-1.32
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 5-1.32
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-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 145454747) is (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZQHQTSONVIANQR-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H19N3O4S2/c1-19-3-2-7(10(16)17)13-8(14)4-12-9(15)6(11)5-18/h6-7,18H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 309.41 g/mol, XLogP of -1.32, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145454747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).