[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C23H25N3O8 — CID 55943979

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C23H25N3O8/c1-14(24-21(27)12-7-16-5-9-18(32-3)10-6-16)23(29)34-15(2)22(28)25-19-13-17(26(30)31)8-11-20(19)33-4/h5-15H,1-4H3,(H,24,27)(H,25,28)/t14-,15?/m0/s1
InChIKeyFWYPSDATYMEOCQ-MLCCFXAWSA-N
MW471.47 g/mol
LogP2.70
Rot. Bonds10

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 55943979) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID55943979
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C23H25N3O8/c1-14(24-21(27)12-7-16-5-9-18(32-3)10-6-16)23(29)34-15(2)22(28)25-19-13-17(26(30)31)8-11-20(19)33-4/h5-15H,1-4H3,(H,24,27)(H,25,28)/t14-,15?/m0/s1
InChIKeyFWYPSDATYMEOCQ-MLCCFXAWSA-N
XLogP2.70
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7043369
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326593
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907831
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939556
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 6258795
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 5052866
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1291349
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55935070

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 55943979) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is FWYPSDATYMEOCQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H25N3O8/c1-14(24-21(27)12-7-16-5-9-18(32-3)10-6-16)23(29)34-15(2)22(28)25-19-13-17(26(30)31)8-11-20(19)33-4/h5-15H,1-4H3,(H,24,27)(H,25,28)/t14-,15?/m0/s1.
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 471.47 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 55943979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).