ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid

C17H30N2O5S — CID 142543096

IUPACethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC.CC(C)C(CC(O)c1nc(C(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O5S.C2H6/c1-8(2)9(17-14(21)22-15(3,4)5)6-11(18)12-16-10(7-23-12)13(19)20;1-2/h7-9,11,18H,6H2,1-5H3,(H,17,21)(H,19,20);1-2H3
InChIKeyJGSFKDCEEOCMAB-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.84
Rot. Bonds6

About ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid

ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 142543096) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID142543096
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Nameethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC.CC(C)C(CC(O)c1nc(C(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O5S.C2H6/c1-8(2)9(17-14(21)22-15(3,4)5)6-11(18)12-16-10(7-23-12)13(19)20;1-2/h7-9,11,18H,6H2,1-5H3,(H,17,21)(H,19,20);1-2H3
InChIKeyJGSFKDCEEOCMAB-UHFFFAOYSA-N
XLogP3.84
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521409
methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 15605749
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
CID 174789482
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 162451851
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
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-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid
CID 24897998
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 142543096) is ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid is CC.CC(C)C(CC(O)c1nc(C(=O)O)cs1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JGSFKDCEEOCMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S.C2H6/c1-8(2)9(17-14(21)22-15(3,4)5)6-11(18)12-16-10(7-23-12)13(19)20;1-2/h7-9,11,18H,6H2,1-5H3,(H,17,21)(H,19,20);1-2H3.
What are the key properties of ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 374.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).