1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C17H19ClN4O6 — CID 55941367

IUPAC1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCc1noc(C(C)OC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)n1
InChIInChI=1S/C17H19ClN4O6/c1-8(2)14(17(24)27-9(3)16-19-10(4)21-28-16)20-15(23)12-6-5-11(22(25)26)7-13(12)18/h5-9,14H,1-4H3,(H,20,23)/t9?,14-/m0/s1
InChIKeyHLRWALSDEMLGPM-RJSPSEDBSA-N
MW410.81 g/mol
LogP3.00
Rot. Bonds7

About 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55941367) has the molecular formula C17H19ClN4O6 and a molecular weight of 410.81 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55941367
Molecular FormulaC17H19ClN4O6
Molecular Weight410.81 g/mol
Exact Mass410.10
IUPAC Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCc1noc(C(C)OC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)n1
InChIInChI=1S/C17H19ClN4O6/c1-8(2)14(17(24)27-9(3)16-19-10(4)21-28-16)20-15(23)12-6-5-11(22(25)26)7-13(12)18/h5-9,14H,1-4H3,(H,20,23)/t9?,14-/m0/s1
InChIKeyHLRWALSDEMLGPM-RJSPSEDBSA-N
XLogP3.00
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.00
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

(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
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324679
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 37040342
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55941367) is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is Cc1noc(C(C)OC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HLRWALSDEMLGPM-RJSPSEDBSA-N. The full InChI is InChI=1S/C17H19ClN4O6/c1-8(2)14(17(24)27-9(3)16-19-10(4)21-28-16)20-15(23)12-6-5-11(22(25)26)7-13(12)18/h5-9,14H,1-4H3,(H,20,23)/t9?,14-/m0/s1.
What are the key properties of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 410.81 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55941367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).