3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid

C15H18FN3O3 — CID 164527776

IUPAC3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid
SMILES[H]/N=C(C)/C(=C(/C)N)c1cc(F)cc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C15H18FN3O3/c1-8(17)14(9(2)18)10-5-11(7-12(16)6-10)15(22)19-4-3-13(20)21/h5-7,17H,3-4,18H2,1-2H3,(H,19,22)(H,20,21)/b14-9+,17-8+
InChIKeyLWESYWOTNIUCLC-WSWGPGCFSA-N
MW307.33 g/mol
LogP1.76
Rot. Bonds6

About 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid

3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527776) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527776
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid
SMILES[H]/N=C(C)/C(=C(/C)N)c1cc(F)cc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C15H18FN3O3/c1-8(17)14(9(2)18)10-5-11(7-12(16)6-10)15(22)19-4-3-13(20)21/h5-7,17H,3-4,18H2,1-2H3,(H,19,22)(H,20,21)/b14-9+,17-8+
InChIKeyLWESYWOTNIUCLC-WSWGPGCFSA-N
XLogP1.76
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702
3-[[3-(5-ethylpyrazol-1-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527715
3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527745
3,5-difluoro-N-(2-oxopropyl)benzamide
CID 64997120
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
3,5-difluoro-N-[3-(methylamino)propyl]benzamide
CID 43600831
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527497
3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propanoic acid
CID 110487520
3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119177471
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid (CID 164527776) is 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid is [H]/N=C(C)/C(=C(/C)N)c1cc(F)cc(C(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is LWESYWOTNIUCLC-WSWGPGCFSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-8(17)14(9(2)18)10-5-11(7-12(16)6-10)15(22)19-4-3-13(20)21/h5-7,17H,3-4,18H2,1-2H3,(H,19,22)(H,20,21)/b14-9+,17-8+.
What are the key properties of 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid?
3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).