[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid

C19H24N4O5S — CID 90427788

IUPAC[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NN(C(=O)O)[C@H](C=O)C(C)C)n1
InChIInChI=1S/C19H24N4O5S/c1-4-14-11-29-18(20-14)16(9-13-5-7-15(8-6-13)23(27)28)21-22(19(25)26)17(10-24)12(2)3/h5-8,10-12,16-17,21H,4,9H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyIQEAJJLHFSOFOS-DLBZAZTESA-N
MW420.49 g/mol
LogP3.61
Rot. Bonds10

About [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid

[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90427788) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID90427788
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NN(C(=O)O)[C@H](C=O)C(C)C)n1
InChIInChI=1S/C19H24N4O5S/c1-4-14-11-29-18(20-14)16(9-13-5-7-15(8-6-13)23(27)28)21-22(19(25)26)17(10-24)12(2)3/h5-8,10-12,16-17,21H,4,9H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyIQEAJJLHFSOFOS-DLBZAZTESA-N
XLogP3.61
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
CID 59464668
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
[(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
3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
CID 84751560
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
CID 130300530
(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 139073929
N-[1-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 126827824
[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate
CID 140899927
1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanol
CID 79975290
2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
CID 130435053
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90427788) is [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid is CCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NN(C(=O)O)[C@H](C=O)C(C)C)n1.
What is the InChIKey of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IQEAJJLHFSOFOS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-4-14-11-29-18(20-14)16(9-13-5-7-15(8-6-13)23(27)28)21-22(19(25)26)17(10-24)12(2)3/h5-8,10-12,16-17,21H,4,9H2,1-3H3,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 420.49 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).