phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

C20H19ClN2O6S — CID 2092044

IUPACphenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H19ClN2O6S/c1-30-10-9-17(20(26)29-12-18(24)13-5-3-2-4-6-13)22-19(25)15-8-7-14(23(27)28)11-16(15)21/h2-8,11,17H,9-10,12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyXIUOSNPGLCNSGK-KRWDZBQOSA-N
MW450.90 g/mol
LogP3.53
Rot. Bonds10

About phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2092044) has the molecular formula C20H19ClN2O6S and a molecular weight of 450.90 g/mol. Its IUPAC name is phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namephenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2092044
Molecular FormulaC20H19ClN2O6S
Molecular Weight450.90 g/mol
Exact Mass450.07
IUPAC Namephenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H19ClN2O6S/c1-30-10-9-17(20(26)29-12-18(24)13-5-3-2-4-6-13)22-19(25)15-8-7-14(23(27)28)11-16(15)21/h2-8,11,17H,9-10,12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyXIUOSNPGLCNSGK-KRWDZBQOSA-N
XLogP3.53
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43039996
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98384594
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347320
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347321

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 2092044) is phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XIUOSNPGLCNSGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN2O6S/c1-30-10-9-17(20(26)29-12-18(24)13-5-3-2-4-6-13)22-19(25)15-8-7-14(23(27)28)11-16(15)21/h2-8,11,17H,9-10,12H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 450.90 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2092044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).