4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid

C17H21N3O3 — CID 108845798

IUPAC4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H21N3O3/c1-12(2)13-5-7-15(8-6-13)20-11-14(10-18)17(23)19-9-3-4-16(21)22/h5-8,11-12,20H,3-4,9H2,1-2H3,(H,19,23)(H,21,22)/b14-11-
InChIKeyFMADVGUHBOJBOF-KAMYIIQDSA-N
MW315.37 g/mol
LogP2.61
Rot. Bonds8

About 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid (PubChem CID 108845798) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
PubChem CID108845798
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H21N3O3/c1-12(2)13-5-7-15(8-6-13)20-11-14(10-18)17(23)19-9-3-4-16(21)22/h5-8,11-12,20H,3-4,9H2,1-2H3,(H,19,23)(H,21,22)/b14-11-
InChIKeyFMADVGUHBOJBOF-KAMYIIQDSA-N
XLogP2.61
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846032
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid (CID 108845798) is 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid is CC(C)c1ccc(N/C=C(/C#N)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid?
The InChIKey is FMADVGUHBOJBOF-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(2)13-5-7-15(8-6-13)20-11-14(10-18)17(23)19-9-3-4-16(21)22/h5-8,11-12,20H,3-4,9H2,1-2H3,(H,19,23)(H,21,22)/b14-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).