methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate

C16H23FN4O3 — CID 164527147

IUPACmethyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate
SMILESCCCN(N)/C(=C\N)c1cc(F)cc(C(=O)NCCC(=O)OC)c1
InChIInChI=1S/C16H23FN4O3/c1-3-6-21(19)14(10-18)11-7-12(9-13(17)8-11)16(23)20-5-4-15(22)24-2/h7-10H,3-6,18-19H2,1-2H3,(H,20,23)/b14-10-
InChIKeyUBIAGELKIMMNRE-UVTDQMKNSA-N
MW338.38 g/mol
LogP0.96
Rot. Bonds8

About methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate

methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate (PubChem CID 164527147) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate
PubChem CID164527147
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Namemethyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate
SMILESCCCN(N)/C(=C\N)c1cc(F)cc(C(=O)NCCC(=O)OC)c1
InChIInChI=1S/C16H23FN4O3/c1-3-6-21(19)14(10-18)11-7-12(9-13(17)8-11)16(23)20-5-4-15(22)24-2/h7-10H,3-6,18-19H2,1-2H3,(H,20,23)/b14-10-
InChIKeyUBIAGELKIMMNRE-UVTDQMKNSA-N
XLogP0.96
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid
CID 164526781
methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate
CID 15840385
methyl 3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 115694530
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745
methyl 3-[(5-amino-2-fluorobenzoyl)amino]propanoate
CID 43665877
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425
methyl 3-[(5-aminopyridine-3-carbonyl)amino]propanoate
CID 110488353
methyl 3-[(3-fluoro-5-methylbenzoyl)-methylamino]propanoate
CID 113245544
N-[2-(ethylamino)ethyl]-3-fluoro-5-methylbenzamide;hydrochloride
CID 119504618
methyl 3-[(2-fluoro-6-hydroxybenzoyl)amino]propanoate
CID 104916458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate (CID 164527147) is methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate is CCCN(N)/C(=C\N)c1cc(F)cc(C(=O)NCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate?
The InChIKey is UBIAGELKIMMNRE-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-3-6-21(19)14(10-18)11-7-12(9-13(17)8-11)16(23)20-5-4-15(22)24-2/h7-10H,3-6,18-19H2,1-2H3,(H,20,23)/b14-10-.
What are the key properties of methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate?
methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate has a molecular weight of 338.38 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 164527147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).