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

C12H18N2O5S — CID 138455984

IUPAC2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC(O)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-5-4-8(15)9-14-7(6-20-9)10(16)17/h6,8,15H,4-5H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyMPAWZBKQBINHHE-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.79
Rot. Bonds5

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

2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138455984) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138455984
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC(O)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-5-4-8(15)9-14-7(6-20-9)10(16)17/h6,8,15H,4-5H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyMPAWZBKQBINHHE-UHFFFAOYSA-N
XLogP1.79
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[3-hydroxy-3-(1,3-thiazol-2-yl)propyl]carbamate
CID 70144327
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate;propane
CID 142543090
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
CID 171884906
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
CID 171884428
tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 174210352
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid (CID 138455984) is 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCC(O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MPAWZBKQBINHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-5-4-8(15)9-14-7(6-20-9)10(16)17/h6,8,15H,4-5H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid?
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138455984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).