(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

C20H20ClN3O6S — CID 43039996

IUPAC(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC(C(N)=O)c1ccccc1
InChIInChI=1S/C20H20ClN3O6S/c1-31-10-9-16(20(27)30-17(18(22)25)12-5-3-2-4-6-12)23-19(26)14-8-7-13(24(28)29)11-15(14)21/h2-8,11,16-17H,9-10H2,1H3,(H2,22,25)(H,23,26)
InChIKeyBPLNVXYXMVQWQT-UHFFFAOYSA-N
MW465.92 g/mol
LogP2.87
Rot. Bonds10

About (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 43039996) has the molecular formula C20H20ClN3O6S and a molecular weight of 465.92 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID43039996
Molecular FormulaC20H20ClN3O6S
Molecular Weight465.92 g/mol
Exact Mass465.08
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC(C(N)=O)c1ccccc1
InChIInChI=1S/C20H20ClN3O6S/c1-31-10-9-16(20(27)30-17(18(22)25)12-5-3-2-4-6-12)23-19(26)14-8-7-13(24(28)29)11-15(14)21/h2-8,11,16-17H,9-10H2,1H3,(H2,22,25)(H,23,26)
InChIKeyBPLNVXYXMVQWQT-UHFFFAOYSA-N
XLogP2.87
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347321
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347320
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 43039996) is (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC(C(N)=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is BPLNVXYXMVQWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6S/c1-31-10-9-16(20(27)30-17(18(22)25)12-5-3-2-4-6-12)23-19(26)14-8-7-13(24(28)29)11-15(14)21/h2-8,11,16-17H,9-10H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 465.92 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 43039996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).