[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C15H16ClN3O5 — CID 7571695

IUPAC[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O[C@H](C)C#N
InChIInChI=1S/C15H16ClN3O5/c1-8(2)13(15(21)24-9(3)7-17)18-14(20)10-4-5-11(16)12(6-10)19(22)23/h4-6,8-9,13H,1-3H3,(H,18,20)/t9-,13+/m1/s1
InChIKeyRQSSXKPMHJDWLC-RNCFNFMXSA-N
MW353.76 g/mol
LogP2.46
Rot. Bonds6

About [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 7571695) has the molecular formula C15H16ClN3O5 and a molecular weight of 353.76 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID7571695
Molecular FormulaC15H16ClN3O5
Molecular Weight353.76 g/mol
Exact Mass353.08
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O[C@H](C)C#N
InChIInChI=1S/C15H16ClN3O5/c1-8(2)13(15(21)24-9(3)7-17)18-14(20)10-4-5-11(16)12(6-10)19(22)23/h4-6,8-9,13H,1-3H3,(H,18,20)/t9-,13+/m1/s1
InChIKeyRQSSXKPMHJDWLC-RNCFNFMXSA-N
XLogP2.46
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 52.46
H-Bond Donors ≤ 51
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

(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883668
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
methyl 4-[[2-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzoate
CID 55306876
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 7571695) is [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O[C@H](C)C#N.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RQSSXKPMHJDWLC-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H16ClN3O5/c1-8(2)13(15(21)24-9(3)7-17)18-14(20)10-4-5-11(16)12(6-10)19(22)23/h4-6,8-9,13H,1-3H3,(H,18,20)/t9-,13+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 353.76 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7571695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).