(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C12H19N3O3S2 — CID 139669806

IUPAC(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(CC(=O)N[C@@H](CS)C(=O)O)SCc1cnc[nH]1
InChIInChI=1S/C12H19N3O3S2/c1-12(2,20-6-8-4-13-7-14-8)3-10(16)15-9(5-19)11(17)18/h4,7,9,19H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyQCYKPSCHAUKUGH-VIFPVBQESA-N
MW317.44 g/mol
LogP1.31
Rot. Bonds8

About (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 139669806) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID139669806
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(CC(=O)N[C@@H](CS)C(=O)O)SCc1cnc[nH]1
InChIInChI=1S/C12H19N3O3S2/c1-12(2,20-6-8-4-13-7-14-8)3-10(16)15-9(5-19)11(17)18/h4,7,9,19H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyQCYKPSCHAUKUGH-VIFPVBQESA-N
XLogP1.31
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 139669806) is (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is CC(C)(CC(=O)N[C@@H](CS)C(=O)O)SCc1cnc[nH]1.
What is the InChIKey of (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is QCYKPSCHAUKUGH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-12(2,20-6-8-4-13-7-14-8)3-10(16)15-9(5-19)11(17)18/h4,7,9,19H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 317.44 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 139669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).