ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

C20H34N2O3S — CID 58460002

IUPACethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[C@@H](C)[C@@H](C)CC)n1
InChIInChI=1S/C20H34N2O3S/c1-8-14(5)15(6)19(23)22(7)17(13(3)4)10-11-18-21-16(12-26-18)20(24)25-9-2/h12-15,17H,8-11H2,1-7H3/t14-,15-,17+/m0/s1
InChIKeyAGTFKOZJCKFFKP-YQQAZPJKSA-N
MW382.57 g/mol
LogP4.42
Rot. Bonds10

About ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 58460002) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID58460002
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Nameethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[C@@H](C)[C@@H](C)CC)n1
InChIInChI=1S/C20H34N2O3S/c1-8-14(5)15(6)19(23)22(7)17(13(3)4)10-11-18-21-16(12-26-18)20(24)25-9-2/h12-15,17H,8-11H2,1-7H3/t14-,15-,17+/m0/s1
InChIKeyAGTFKOZJCKFFKP-YQQAZPJKSA-N
XLogP4.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 58460002) is ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[C@@H](C)[C@@H](C)CC)n1.
What is the InChIKey of ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AGTFKOZJCKFFKP-YQQAZPJKSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-8-14(5)15(6)19(23)22(7)17(13(3)4)10-11-18-21-16(12-26-18)20(24)25-9-2/h12-15,17H,8-11H2,1-7H3/t14-,15-,17+/m0/s1.
What are the key properties of ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[[(2S,3S)-2,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58460002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).