2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid

C9H17N3O4 — CID 143710214

IUPAC2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid
SMILESCCCC(/N=C(\N)NC(=O)OCC)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-3-5-6(7(13)14)11-8(10)12-9(15)16-4-2/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyNHVRITSEOHLPEN-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.30
Rot. Bonds5

About 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid

2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid (PubChem CID 143710214) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid
PubChem CID143710214
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid
SMILESCCCC(/N=C(\N)NC(=O)OCC)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-3-5-6(7(13)14)11-8(10)12-9(15)16-4-2/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyNHVRITSEOHLPEN-UHFFFAOYSA-N
XLogP0.30
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.30
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'}

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Related Compounds

2-[[amino(carbamimidamido)methylidene]amino]octanoic acid
CID 176529270
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361
ethyl N-(cyclopropanecarbonyl)carbamate
CID 45084465
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
CID 102405202
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
CID 87851656
tert-butyl N-(N'-butan-2-ylcarbamimidoyl)carbamate
CID 166915171
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
CID 76557921
diethyl 2-[[amino(hydrazinyl)methylidene]amino]propanedioate
CID 175233905
ethyl N-hydroxycarbamate
CID 11510
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid?
The IUPAC name of 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid (CID 143710214) is 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid.
What is the SMILES notation for 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid?
The canonical SMILES for 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid is CCCC(/N=C(\N)NC(=O)OCC)C(=O)O.
What is the InChIKey of 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid?
The InChIKey is NHVRITSEOHLPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-3-5-6(7(13)14)11-8(10)12-9(15)16-4-2/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12,15).
What are the key properties of 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid?
2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(ethoxycarbonylamino)methylidene]amino]pentanoic acid is sourced from PubChem (CID 143710214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).