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

C12H18N2O4S — CID 19020701

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Cc1nc(C(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-7(13-11(17)18-12(2,3)4)5-9-14-8(6-19-9)10(15)16/h6-7H,5H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyNOTCKUGVMXEPOS-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.30
Rot. Bonds4

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

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 19020701) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID19020701
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Cc1nc(C(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-7(13-11(17)18-12(2,3)4)5-9-14-8(6-19-9)10(15)16/h6-7H,5H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyNOTCKUGVMXEPOS-UHFFFAOYSA-N
XLogP2.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 142543096
tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
CID 175303970
2-[6-[2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
CID 146313590
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052793

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid (CID 19020701) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid is CC(Cc1nc(C(=O)O)cs1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NOTCKUGVMXEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(13-11(17)18-12(2,3)4)5-9-14-8(6-19-9)10(15)16/h6-7H,5H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 19020701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).