2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid

C13H19N5O4 — CID 166597384

IUPAC2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
SMILESNC(N)=NCC(CC(NCc1ccccc1)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C13H19N5O4/c14-13(15)17-8-10(18(21)22)6-11(12(19)20)16-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,19,20)(H4,14,15,17)
InChIKeyBYWDHWRLYVYSFJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP-0.46
Rot. Bonds9

About 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid

2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid (PubChem CID 166597384) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
PubChem CID166597384
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
SMILESNC(N)=NCC(CC(NCc1ccccc1)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C13H19N5O4/c14-13(15)17-8-10(18(21)22)6-11(12(19)20)16-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,19,20)(H4,14,15,17)
InChIKeyBYWDHWRLYVYSFJ-UHFFFAOYSA-N
XLogP-0.46
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide
CID 66741800
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid
CID 54298748
(2S)-2-(benzylamino)butanamide
CID 131998527
2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid
CID 135341101
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 68859133
2-(benzylamino)-5,5,5-trifluoropentanamide
CID 67121979
2-amino-2-(benzylamino)acetic acid
CID 142782950
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
CID 20656167

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid?
The IUPAC name of 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid (CID 166597384) is 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid.
What is the SMILES notation for 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid?
The canonical SMILES for 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid is NC(N)=NCC(CC(NCc1ccccc1)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid?
The InChIKey is BYWDHWRLYVYSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c14-13(15)17-8-10(18(21)22)6-11(12(19)20)16-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,19,20)(H4,14,15,17).
What are the key properties of 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid?
2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid has a molecular weight of 309.33 g/mol, XLogP of -0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid is sourced from PubChem (CID 166597384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).