2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid

C17H20IN3O3 — CID 108846277

IUPAC2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C17H20IN3O3/c1-10(2)6-15(17(23)24)21-16(22)12(8-19)9-20-14-5-4-13(18)7-11(14)3/h4-5,7,9-10,15,20H,6H2,1-3H3,(H,21,22)(H,23,24)/b12-9-
InChIKeyNDKWYQFXPOIGEJ-XFXZXTDPSA-N
MW441.27 g/mol
LogP3.03
Rot. Bonds7

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

2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846277) has the molecular formula C17H20IN3O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846277
Molecular FormulaC17H20IN3O3
Molecular Weight441.27 g/mol
Exact Mass441.05
IUPAC Name2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C17H20IN3O3/c1-10(2)6-15(17(23)24)21-16(22)12(8-19)9-20-14-5-4-13(18)7-11(14)3/h4-5,7,9-10,15,20H,6H2,1-3H3,(H,21,22)(H,23,24)/b12-9-
InChIKeyNDKWYQFXPOIGEJ-XFXZXTDPSA-N
XLogP3.03
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846336
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846251
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108844412
2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846257
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846277) is 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is Cc1cc(I)ccc1N/C=C(/C#N)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is NDKWYQFXPOIGEJ-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H20IN3O3/c1-10(2)6-15(17(23)24)21-16(22)12(8-19)9-20-14-5-4-13(18)7-11(14)3/h4-5,7,9-10,15,20H,6H2,1-3H3,(H,21,22)(H,23,24)/b12-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 441.27 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).