[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C24H28ClN3O6 — CID 55927719

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCCCC(NC(=O)COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C)c1ccccc1
InChIInChI=1S/C24H28ClN3O6/c1-4-8-20(16-9-6-5-7-10-16)26-21(29)14-34-24(31)22(15(2)3)27-23(30)18-12-11-17(28(32)33)13-19(18)25/h5-7,9-13,15,20,22H,4,8,14H2,1-3H3,(H,26,29)(H,27,30)/t20?,22-/m0/s1
InChIKeyFPRWYQYTZHARFT-IAXKEJLGSA-N
MW489.96 g/mol
LogP4.20
Rot. Bonds11

About [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55927719) has the molecular formula C24H28ClN3O6 and a molecular weight of 489.96 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55927719
Molecular FormulaC24H28ClN3O6
Molecular Weight489.96 g/mol
Exact Mass489.17
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCCCC(NC(=O)COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C)c1ccccc1
InChIInChI=1S/C24H28ClN3O6/c1-4-8-20(16-9-6-5-7-10-16)26-21(29)14-34-24(31)22(15(2)3)27-23(30)18-12-11-17(28(32)33)13-19(18)25/h5-7,9-13,15,20,22H,4,8,14H2,1-3H3,(H,26,29)(H,27,30)/t20?,22-/m0/s1
InChIKeyFPRWYQYTZHARFT-IAXKEJLGSA-N
XLogP4.20
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.20
H-Bond Donors ≤ 52
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'}

Analyze [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573256
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
2-(2-methoxy-5-nitrophenoxy)-N-(1-phenylbutyl)acetamide
CID 51184403
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 9459247
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 [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55927719) is [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is FPRWYQYTZHARFT-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H28ClN3O6/c1-4-8-20(16-9-6-5-7-10-16)26-21(29)14-34-24(31)22(15(2)3)27-23(30)18-12-11-17(28(32)33)13-19(18)25/h5-7,9-13,15,20,22H,4,8,14H2,1-3H3,(H,26,29)(H,27,30)/t20?,22-/m0/s1.
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 489.96 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55927719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).