2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid

C17H20N4O6 — CID 108846257

IUPAC2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C17H20N4O6/c1-10(2)6-14(17(23)24)20-16(22)11(8-18)9-19-13-5-4-12(21(25)26)7-15(13)27-3/h4-5,7,9-10,14,19H,6H2,1-3H3,(H,20,22)(H,23,24)/b11-9-
InChIKeyHGCCTANPDZJASS-LUAWRHEFSA-N
MW376.37 g/mol
LogP2.04
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846257) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846257
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C17H20N4O6/c1-10(2)6-14(17(23)24)20-16(22)11(8-18)9-19-13-5-4-12(21(25)26)7-15(13)27-3/h4-5,7,9-10,14,19H,6H2,1-3H3,(H,20,22)(H,23,24)/b11-9-
InChIKeyHGCCTANPDZJASS-LUAWRHEFSA-N
XLogP2.04
TPSA154.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846251
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846336
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846257) is 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is COc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is HGCCTANPDZJASS-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-10(2)6-14(17(23)24)20-16(22)11(8-18)9-19-13-5-4-12(21(25)26)7-15(13)27-3/h4-5,7,9-10,14,19H,6H2,1-3H3,(H,20,22)(H,23,24)/b11-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 376.37 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).