[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid

C24H26N4O5S — CID 66766964

IUPAC[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
SMILESCCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)O)cs1
InChIInChI=1S/C24H26N4O5S/c1-3-22-25-20(15-34-22)19(13-17-9-11-18(12-10-17)28(32)33)26-23(29)21(27(2)24(30)31)14-16-7-5-4-6-8-16/h4-12,15,19,21H,3,13-14H2,1-2H3,(H,26,29)(H,30,31)/t19-,21-/m0/s1
InChIKeyMSIOZSOZOVRGMP-FPOVZHCZSA-N
MW482.56 g/mol
LogP4.23
Rot. Bonds10

About [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid (PubChem CID 66766964) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
PubChem CID66766964
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
SMILESCCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)O)cs1
InChIInChI=1S/C24H26N4O5S/c1-3-22-25-20(15-34-22)19(13-17-9-11-18(12-10-17)28(32)33)26-23(29)21(27(2)24(30)31)14-16-7-5-4-6-8-16/h4-12,15,19,21H,3,13-14H2,1-2H3,(H,26,29)(H,30,31)/t19-,21-/m0/s1
InChIKeyMSIOZSOZOVRGMP-FPOVZHCZSA-N
XLogP4.23
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-phenylpropan-2-yl] N-oxocarbamate
CID 140899927
methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate
CID 169081583
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
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
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
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
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
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-[(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
1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
CID 59464668
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 24815682
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695017

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]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(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) is [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid is CCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)O)cs1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid?
The InChIKey is MSIOZSOZOVRGMP-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-3-22-25-20(15-34-22)19(13-17-9-11-18(12-10-17)28(32)33)26-23(29)21(27(2)24(30)31)14-16-7-5-4-6-8-16/h4-12,15,19,21H,3,13-14H2,1-2H3,(H,26,29)(H,30,31)/t19-,21-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid has a molecular weight of 482.56 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66766964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).