4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C24H25N3O8 — CID 101044201

IUPAC4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O8/c28-21(12-13-22(29)30)26-14-4-7-20(26)23(31)25-19(15-16-5-2-1-3-6-16)24(32)35-18-10-8-17(9-11-18)27(33)34/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,25,31)(H,29,30)/t19-,20-/m0/s1
InChIKeyDDQVZBWJSDHNSA-PMACEKPBSA-N
MW483.48 g/mol
LogP2.08
Rot. Bonds10

About 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 101044201) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID101044201
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O8/c28-21(12-13-22(29)30)26-14-4-7-20(26)23(31)25-19(15-16-5-2-1-3-6-16)24(32)35-18-10-8-17(9-11-18)27(33)34/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,25,31)(H,29,30)/t19-,20-/m0/s1
InChIKeyDDQVZBWJSDHNSA-PMACEKPBSA-N
XLogP2.08
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71771434
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
4-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 97043086
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 54532108
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 70180367
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543344
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 101044201) is 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DDQVZBWJSDHNSA-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25N3O8/c28-21(12-13-22(29)30)26-14-4-7-20(26)23(31)25-19(15-16-5-2-1-3-6-16)24(32)35-18-10-8-17(9-11-18)27(33)34/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,25,31)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 483.48 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 101044201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).