(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol

C14H29FN4O4 — CID 158911714

IUPAC(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol
SMILESC/C(N)=N\CC/C(F)=C/CC(N)C(=O)O.CN[C@H](CO)CCO
InChIInChI=1S/C9H16FN3O2.C5H13NO2/c1-6(11)13-5-4-7(10)2-3-8(12)9(14)15;1-6-5(4-8)2-3-7/h2,8H,3-5,12H2,1H3,(H2,11,13)(H,14,15);5-8H,2-4H2,1H3/b7-2-;/t;5-/m.0/s1
InChIKeyJGSSBYODUUYXCB-NYXHQTMSSA-N
MW336.41 g/mol
LogP-0.64
Rot. Bonds10

About (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol

(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol (PubChem CID 158911714) has the molecular formula C14H29FN4O4 and a molecular weight of 336.41 g/mol. Its IUPAC name is (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol.

Molecular Properties

Compound Name(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol
PubChem CID158911714
Molecular FormulaC14H29FN4O4
Molecular Weight336.41 g/mol
Exact Mass336.22
IUPAC Name(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol
SMILESC/C(N)=N\CC/C(F)=C/CC(N)C(=O)O.CN[C@H](CO)CCO
InChIInChI=1S/C9H16FN3O2.C5H13NO2/c1-6(11)13-5-4-7(10)2-3-8(12)9(14)15;1-6-5(4-8)2-3-7/h2,8H,3-5,12H2,1H3,(H2,11,13)(H,14,15);5-8H,2-4H2,1H3/b7-2-;/t;5-/m.0/s1
InChIKeyJGSSBYODUUYXCB-NYXHQTMSSA-N
XLogP-0.64
TPSA154.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol with MolForge

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Related Compounds

(E)-7-(1-aminoethylideneamino)-5-fluorohept-5-enoic acid
CID 142092307
(E)-2-amino-7-(1-aminoethylideneamino)-6-methylhept-5-enoic acid
CID 59074907
(Z,2S)-2-amino-6-(1-aminoethylideneamino)-5-methylhept-4-enoic acid
CID 152761871
2-amino-5-(1-aminoethylideneamino)-3-(trifluoromethyl)pentanoic acid
CID 10130993
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid
CID 59888634
(E)-2-amino-7-(1-aminoethylideneamino)-5,6-dimethylhept-5-enoic acid
CID 59888640
(Z)-2-amino-7-(1-aminoethylideneamino)-4-methylhept-3-enoic acid;dihydrochloride
CID 162334607
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
CID 85040284
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
CID 74047291
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol?
The IUPAC name of (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol (CID 158911714) is (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol.
What is the SMILES notation for (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol?
The canonical SMILES for (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol is C/C(N)=N\CC/C(F)=C/CC(N)C(=O)O.CN[C@H](CO)CCO.
What is the InChIKey of (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol?
The InChIKey is JGSSBYODUUYXCB-NYXHQTMSSA-N. The full InChI is InChI=1S/C9H16FN3O2.C5H13NO2/c1-6(11)13-5-4-7(10)2-3-8(12)9(14)15;1-6-5(4-8)2-3-7/h2,8H,3-5,12H2,1H3,(H2,11,13)(H,14,15);5-8H,2-4H2,1H3/b7-2-;/t;5-/m.0/s1.
What are the key properties of (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol?
(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol has a molecular weight of 336.41 g/mol, XLogP of -0.64, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol is sourced from PubChem (CID 158911714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).