(2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid

C10H20N4O2 — CID 142841888

IUPAC(2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid
SMILESC=C(C[C@@H](C(=O)O)N(C)CCCN)/N=C/N
InChIInChI=1S/C10H20N4O2/c1-8(13-7-12)6-9(10(15)16)14(2)5-3-4-11/h7,9H,1,3-6,11H2,2H3,(H2,12,13)(H,15,16)/t9-/m0/s1
InChIKeyONEOIBSDFXWYJF-VIFPVBQESA-N
MW228.30 g/mol
LogP-0.39
Rot. Bonds8

About (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid

(2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid (PubChem CID 142841888) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid
PubChem CID142841888
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name(2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid
SMILESC=C(C[C@@H](C(=O)O)N(C)CCCN)/N=C/N
InChIInChI=1S/C10H20N4O2/c1-8(13-7-12)6-9(10(15)16)14(2)5-3-4-11/h7,9H,1,3-6,11H2,2H3,(H2,12,13)(H,15,16)/t9-/m0/s1
InChIKeyONEOIBSDFXWYJF-VIFPVBQESA-N
XLogP-0.39
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid?
The IUPAC name of (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid (CID 142841888) is (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid is C=C(C[C@@H](C(=O)O)N(C)CCCN)/N=C/N.
What is the InChIKey of (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid?
The InChIKey is ONEOIBSDFXWYJF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N4O2/c1-8(13-7-12)6-9(10(15)16)14(2)5-3-4-11/h7,9H,1,3-6,11H2,2H3,(H2,12,13)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid?
(2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid has a molecular weight of 228.30 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(aminomethylideneamino)-2-[3-aminopropyl(methyl)amino]pent-4-enoic acid is sourced from PubChem (CID 142841888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).