2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

C18H22N2O4S — CID 104862946

IUPAC2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C(C(=O)O)c1csc(C(C)(C)C)n1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)16-19-13(11-25-16)14(15(21)22)20(4)17(23)24-10-12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3,(H,21,22)
InChIKeyKBBTUBCMPDNHJG-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.83
Rot. Bonds5

About 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 104862946) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID104862946
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C(C(=O)O)c1csc(C(C)(C)C)n1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)16-19-13(11-25-16)14(15(21)22)20(4)17(23)24-10-12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3,(H,21,22)
InChIKeyKBBTUBCMPDNHJG-UHFFFAOYSA-N
XLogP3.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 104862940
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 104862961
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
2-(6-methoxy-3-pyridinyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104985033
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770737
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103955761
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 113235741
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (CID 104862946) is 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is CN(C(=O)OCc1ccccc1)C(C(=O)O)c1csc(C(C)(C)C)n1.
What is the InChIKey of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is KBBTUBCMPDNHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)16-19-13(11-25-16)14(15(21)22)20(4)17(23)24-10-12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3,(H,21,22).
What are the key properties of 2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 362.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 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-[methyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 104862946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).