ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc

C19H31N2O3SZn- — CID 88891947

IUPACethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc
SMILESCCOC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[CH-][C@@H](C)CC)n1.[Zn]
InChIInChI=1S/C19H31N2O3S.Zn/c1-7-14(5)11-18(22)21(6)16(13(3)4)9-10-17-20-15(12-25-17)19(23)24-8-2;/h11-14,16H,7-10H2,1-6H3;/q-1;/t14-,16+;/m0./s1
InChIKeyVHYJSIKJTSSQIX-KUARMEPBSA-N
MW432.93 g/mol
LogP3.98
Rot. Bonds10

About ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc

ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc (PubChem CID 88891947) has the molecular formula C19H31N2O3SZn- and a molecular weight of 432.93 g/mol. Its IUPAC name is ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc.

Molecular Properties

Compound Nameethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc
PubChem CID88891947
Molecular FormulaC19H31N2O3SZn-
Molecular Weight432.93 g/mol
Exact Mass431.14
IUPAC Nameethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc
SMILESCCOC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[CH-][C@@H](C)CC)n1.[Zn]
InChIInChI=1S/C19H31N2O3S.Zn/c1-7-14(5)11-18(22)21(6)16(13(3)4)9-10-17-20-15(12-25-17)19(23)24-8-2;/h11-14,16H,7-10H2,1-6H3;/q-1;/t14-,16+;/m0./s1
InChIKeyVHYJSIKJTSSQIX-KUARMEPBSA-N
XLogP3.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc?
The IUPAC name of ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc (CID 88891947) is ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc.
What is the SMILES notation for ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc?
The canonical SMILES for ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc is CCOC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[CH-][C@@H](C)CC)n1.[Zn].
What is the InChIKey of ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc?
The InChIKey is VHYJSIKJTSSQIX-KUARMEPBSA-N. The full InChI is InChI=1S/C19H31N2O3S.Zn/c1-7-14(5)11-18(22)21(6)16(13(3)4)9-10-17-20-15(12-25-17)19(23)24-8-2;/h11-14,16H,7-10H2,1-6H3;/q-1;/t14-,16+;/m0./s1.
What are the key properties of ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc?
ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc has a molecular weight of 432.93 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-4-methyl-3-[methyl-[(3R)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;zinc is sourced from PubChem (CID 88891947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).