2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid

C13H20N2O4S — CID 10946512

IUPAC2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N2O4S/c1-7(2)9(15-12(18)19-13(3,4)5)10-14-8(6-20-10)11(16)17/h6-7,9H,1-5H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyNCBQJENDORAMFA-VIFPVBQESA-N
MW300.38 g/mol
LogP3.06
Rot. Bonds4

About 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid

2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 10946512) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID10946512
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N2O4S/c1-7(2)9(15-12(18)19-13(3,4)5)10-14-8(6-20-10)11(16)17/h6-7,9H,1-5H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyNCBQJENDORAMFA-VIFPVBQESA-N
XLogP3.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(((Tert-butoxycarbonyl)amino)methyl)thiazole-4-carboxylic acid
CID 10199046
Ethyl 2-[1-(tert-butoxycarbonylamino)ethyl]thiazole-4-carboxylate
CID 485035
Ethyl 2-(((tert-butoxycarbonyl)amino)methyl)thiazole-4-carboxylate
CID 9925901
2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)thiazole-4-carboxylic acid
CID 485044
2-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 2795531
2-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-1,3-thiazole-4-carboxylic acid
CID 15046418
2-(1-(((Tert-butoxy)carbonyl)amino)ethyl)-1,3-thiazole-4-carboxylic acid
CID 21634039
2-({1-[(Tert-butoxy)carbonyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxylicacid
CID 138054099
tert-butyl N-[1-(4-carbamoylthiazol-2-yl)ethyl]carbamate
CID 485037
2-(1-tert-Butoxycarbonylamino-3-methyl-butyl)-thiazole-4-carboxylic acid
CID 485039
Ethyl 2-[1-(tert-butoxycarbonylamino)-2-methyl-propyl]thiazole-4-carboxylate
CID 485041
tert-butyl N-[1-(4-carbamoylthiazol-2-yl)-2-methyl-propyl]carbamate
CID 485042

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid (CID 10946512) is 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NCBQJENDORAMFA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-7(2)9(15-12(18)19-13(3,4)5)10-14-8(6-20-10)11(16)17/h6-7,9H,1-5H3,(H,15,18)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10946512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).