tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate

C22H31N3O4S — CID 90873021

IUPACtert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
SMILESCC(C)c1cnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OCc2ccccc2)s1
InChIInChI=1S/C22H31N3O4S/c1-14(2)17-12-23-20(30-17)25-19(26)18(24-21(27)29-22(4,5)6)15(3)28-13-16-10-8-7-9-11-16/h7-12,14-15,18H,13H2,1-6H3,(H,24,27)(H,23,25,26)/t15?,18-/m0/s1
InChIKeyTYNVKHRRJUDURU-PKHIMPSTSA-N
MW433.57 g/mol
LogP4.70
Rot. Bonds8

About tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate (PubChem CID 90873021) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
PubChem CID90873021
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
SMILESCC(C)c1cnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OCc2ccccc2)s1
InChIInChI=1S/C22H31N3O4S/c1-14(2)17-12-23-20(30-17)25-19(26)18(24-21(27)29-22(4,5)6)15(3)28-13-16-10-8-7-9-11-16/h7-12,14-15,18H,13H2,1-6H3,(H,24,27)(H,23,25,26)/t15?,18-/m0/s1
InChIKeyTYNVKHRRJUDURU-PKHIMPSTSA-N
XLogP4.70
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 90832447
tert-butyl N-[(2S,3R)-1-oxo-3-phenylmethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 2213521
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate
CID 87899893
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 124550743
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate (CID 90873021) is tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate is CC(C)c1cnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OCc2ccccc2)s1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
The InChIKey is TYNVKHRRJUDURU-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-14(2)17-12-23-20(30-17)25-19(26)18(24-21(27)29-22(4,5)6)15(3)28-13-16-10-8-7-9-11-16/h7-12,14-15,18H,13H2,1-6H3,(H,24,27)(H,23,25,26)/t15?,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate has a molecular weight of 433.57 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 90873021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).