[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C20H23ClN4O6S — CID 55928509

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cs1
InChIInChI=1S/C20H23ClN4O6S/c1-5-24(12(4)26)20-22-13(10-32-20)9-31-19(28)17(11(2)3)23-18(27)15-7-6-14(25(29)30)8-16(15)21/h6-8,10-11,17H,5,9H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyYYWGNQXYZCTZSV-KRWDZBQOSA-N
MW482.95 g/mol
LogP3.58
Rot. Bonds9

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55928509) has the molecular formula C20H23ClN4O6S and a molecular weight of 482.95 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55928509
Molecular FormulaC20H23ClN4O6S
Molecular Weight482.95 g/mol
Exact Mass482.10
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cs1
InChIInChI=1S/C20H23ClN4O6S/c1-5-24(12(4)26)20-22-13(10-32-20)9-31-19(28)17(11(2)3)23-18(27)15-7-6-14(25(29)30)8-16(15)21/h6-8,10-11,17H,5,9H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyYYWGNQXYZCTZSV-KRWDZBQOSA-N
XLogP3.58
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.58
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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55935205
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 31201445
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927719
2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55784309
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941367
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55928509) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is CCN(C(C)=O)c1nc(COC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is YYWGNQXYZCTZSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN4O6S/c1-5-24(12(4)26)20-22-13(10-32-20)9-31-19(28)17(11(2)3)23-18(27)15-7-6-14(25(29)30)8-16(15)21/h6-8,10-11,17H,5,9H2,1-4H3,(H,23,27)/t17-/m0/s1.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 482.95 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55928509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).