tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate

C17H18ClN3O2S — CID 133452942

IUPACtert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)Nc1snc(Cl)c1C#N
InChIInChI=1S/C17H18ClN3O2S/c1-17(2,3)23-16(22)13(9-11-7-5-4-6-8-11)20-15-12(10-19)14(18)21-24-15/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1
InChIKeyUHZAAGQUJCRTJA-CYBMUJFWSA-N
MW363.87 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate

tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate (PubChem CID 133452942) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
PubChem CID133452942
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Nametert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)Nc1snc(Cl)c1C#N
InChIInChI=1S/C17H18ClN3O2S/c1-17(2,3)23-16(22)13(9-11-7-5-4-6-8-11)20-15-12(10-19)14(18)21-24-15/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1
InChIKeyUHZAAGQUJCRTJA-CYBMUJFWSA-N
XLogP4.03
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate
CID 133452955
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
CID 133495653
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
CID 133452930
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate
CID 174799296
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate (CID 133452942) is tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)Nc1snc(Cl)c1C#N.
What is the InChIKey of tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate?
The InChIKey is UHZAAGQUJCRTJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-17(2,3)23-16(22)13(9-11-7-5-4-6-8-11)20-15-12(10-19)14(18)21-24-15/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate?
tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate has a molecular weight of 363.87 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 133452942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).