[2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate

C18H28N2O5S — CID 122521560

IUPAC[2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1csc(C(=O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H28N2O5S/c1-11(2)14(20(7)17(23)25-18(4,5)6)8-15(22)16-19-13(10-26-16)9-24-12(3)21/h10-11,14H,8-9H2,1-7H3/t14-/m1/s1
InChIKeyVJKSLLFYRNHPTA-CQSZACIVSA-N
MW384.50 g/mol
LogP3.67
Rot. Bonds7

About [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate

[2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate (PubChem CID 122521560) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate
PubChem CID122521560
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name[2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1csc(C(=O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H28N2O5S/c1-11(2)14(20(7)17(23)25-18(4,5)6)8-15(22)16-19-13(10-26-16)9-24-12(3)21/h10-11,14H,8-9H2,1-7H3/t14-/m1/s1
InChIKeyVJKSLLFYRNHPTA-CQSZACIVSA-N
XLogP3.67
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521411
tert-butyl N-methyl-N-[4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]carbamate
CID 143961871
tert-butyl N-[(3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-1,3-thiazol-2-yl]-4-methyl-1-oxopentan-3-yl]-N-methylcarbamate
CID 158168476
[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521409
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295
2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407060
methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195210

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate (CID 122521560) is [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate is CC(=O)OCc1csc(C(=O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is VJKSLLFYRNHPTA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-11(2)14(20(7)17(23)25-18(4,5)6)8-15(22)16-19-13(10-26-16)9-24-12(3)21/h10-11,14H,8-9H2,1-7H3/t14-/m1/s1.
What are the key properties of [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate?
[2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 384.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 122521560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).