2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid

C17H20N2O4S — CID 104862940

IUPAC2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)c1nc(C(NC(=O)OCc2ccccc2)C(=O)O)cs1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)15-18-12(10-24-15)13(14(20)21)19-16(22)23-9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyBFODXQRESPVHEI-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.49
Rot. Bonds5

About 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 104862940) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID104862940
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)c1nc(C(NC(=O)OCc2ccccc2)C(=O)O)cs1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)15-18-12(10-24-15)13(14(20)21)19-16(22)23-9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyBFODXQRESPVHEI-UHFFFAOYSA-N
XLogP3.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104862946
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(4-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 13336781
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 102841122
tert-butyl 2-(phenylmethoxycarbonylamino)-2-pyridin-2-ylacetate
CID 133061507
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 104862940) is 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid is CC(C)(C)c1nc(C(NC(=O)OCc2ccccc2)C(=O)O)cs1.
What is the InChIKey of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is BFODXQRESPVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-17(2,3)15-18-12(10-24-15)13(14(20)21)19-16(22)23-9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 348.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 104862940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).