(E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid

C13H25N3O2 — CID 142115117

IUPAC(E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid
SMILESCCCN(/C=C/CC(CCCN)C(=O)O)/C=N/C
InChIInChI=1S/C13H25N3O2/c1-3-9-16(11-15-2)10-5-7-12(13(17)18)6-4-8-14/h5,10-12H,3-4,6-9,14H2,1-2H3,(H,17,18)/b10-5+,15-11+
InChIKeyLDTPFJKYLOFRBI-SISBZVRFSA-N
MW255.36 g/mol
LogP1.70
Rot. Bonds10

About (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid

(E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid (PubChem CID 142115117) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid
PubChem CID142115117
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name(E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid
SMILESCCCN(/C=C/CC(CCCN)C(=O)O)/C=N/C
InChIInChI=1S/C13H25N3O2/c1-3-9-16(11-15-2)10-5-7-12(13(17)18)6-4-8-14/h5,10-12H,3-4,6-9,14H2,1-2H3,(H,17,18)/b10-5+,15-11+
InChIKeyLDTPFJKYLOFRBI-SISBZVRFSA-N
XLogP1.70
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid
CID 107902609
(E)-2-butylhept-4-enoic acid
CID 166071472
N-(3-aminopropyl)-N'-methyl-N-[(Z)-prop-1-enyl]methanimidamide
CID 145189916
7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
CID 71386217
(E)-2-(3-aminopropyl)-5-phenylpent-4-enoic acid
CID 104681285
(Z)-2-propylhex-4-enoic acid
CID 59965143
6-amino-2-ethylhexanoic acid;azane
CID 88821488
6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 104681542
2-(2-aminoethyl)nonanoic acid
CID 104680899
2-(2-aminoethyl)octadecanoic acid
CID 54025424
N-(3-aminopropyl)-N-ethenyl-N'-methylmethanimidamide
CID 142987772
2-[(5-amino-2-methylpentanoyl)-propylamino]acetic acid
CID 115867094

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid?
The IUPAC name of (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid (CID 142115117) is (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid?
The canonical SMILES for (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid is CCCN(/C=C/CC(CCCN)C(=O)O)/C=N/C.
What is the InChIKey of (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid?
The InChIKey is LDTPFJKYLOFRBI-SISBZVRFSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-9-16(11-15-2)10-5-7-12(13(17)18)6-4-8-14/h5,10-12H,3-4,6-9,14H2,1-2H3,(H,17,18)/b10-5+,15-11+.
What are the key properties of (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid?
(E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(3-aminopropyl)-5-[methyliminomethyl(propyl)amino]pent-4-enoic acid is sourced from PubChem (CID 142115117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).