methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate

C16H26N2O4S — CID 90336414

IUPACmethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)C(C)C)n1
InChIInChI=1S/C16H26N2O4S/c1-9(2)12(18(5)15(20)10(3)4)7-13(19)14-17-11(8-23-14)16(21)22-6/h8-10,12-13,19H,7H2,1-6H3/t12-,13-/m1/s1
InChIKeyQRUIPLUTTCCBLK-CHWSQXEVSA-N
MW342.46 g/mol
LogP2.49
Rot. Bonds7

About methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 90336414) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID90336414
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Namemethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)C(C)C)n1
InChIInChI=1S/C16H26N2O4S/c1-9(2)12(18(5)15(20)10(3)4)7-13(19)14-17-11(8-23-14)16(21)22-6/h8-10,12-13,19H,7H2,1-6H3/t12-,13-/m1/s1
InChIKeyQRUIPLUTTCCBLK-CHWSQXEVSA-N
XLogP2.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
CID 90338301
ethyl 2-[1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 146592523
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-(methylideneamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 148570983
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate (CID 90336414) is methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)C(C)C)n1.
What is the InChIKey of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QRUIPLUTTCCBLK-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-9(2)12(18(5)15(20)10(3)4)7-13(19)14-17-11(8-23-14)16(21)22-6/h8-10,12-13,19H,7H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90336414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).