[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate

C23H24N4O5S — CID 140899927

IUPAC[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate
SMILESCCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC[C@H](Cc2ccccc2)OC(=O)N=O)cs1
InChIInChI=1S/C23H24N4O5S/c1-2-22-25-21(15-33-22)20(13-17-8-10-18(11-9-17)27(30)31)24-14-19(32-23(28)26-29)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,2,12-14H2,1H3/t19-,20-/m0/s1
InChIKeyJIBPQEGJXBNDNZ-PMACEKPBSA-N
MW468.54 g/mol
LogP5.00
Rot. Bonds11

About [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate

[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate (PubChem CID 140899927) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate
PubChem CID140899927
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate
SMILESCCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC[C@H](Cc2ccccc2)OC(=O)N=O)cs1
InChIInChI=1S/C23H24N4O5S/c1-2-22-25-21(15-33-22)20(13-17-8-10-18(11-9-17)27(30)31)24-14-19(32-23(28)26-29)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,2,12-14H2,1H3/t19-,20-/m0/s1
InChIKeyJIBPQEGJXBNDNZ-PMACEKPBSA-N
XLogP5.00
TPSA123.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
CID 66766964
1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
CID 59464668
tert-butyl acetate;tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid;bis(methyl N-[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate)
CID 162187115
methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
CID 163570960
N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 77326965
ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287
methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 164539510
methane;methyl N-[(2R)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 158802663
tert-butyl N-[1-[[2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 76653712
azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate
CID 69257665
methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
CID 66695030
methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157203434

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate?
The IUPAC name of [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate (CID 140899927) is [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate is CCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC[C@H](Cc2ccccc2)OC(=O)N=O)cs1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate?
The InChIKey is JIBPQEGJXBNDNZ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-2-22-25-21(15-33-22)20(13-17-8-10-18(11-9-17)27(30)31)24-14-19(32-23(28)26-29)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,2,12-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate?
[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate has a molecular weight of 468.54 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate is sourced from PubChem (CID 140899927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).