2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate

C8H20N4O5 — CID 2802419

IUPAC2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)O.O.O
InChIInChI=1S/C8H16N4O3.2H2O/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;;/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);2*1H2
InChIKeyGCUXDHOAJIMUEB-UHFFFAOYSA-N
MW252.27 g/mol
LogP-3.02
Rot. Bonds6

About 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate

2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate (PubChem CID 2802419) has the molecular formula C8H20N4O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate.

Molecular Properties

Compound Name2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate
PubChem CID2802419
Molecular FormulaC8H20N4O5
Molecular Weight252.27 g/mol
Exact Mass252.14
IUPAC Name2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)O.O.O
InChIInChI=1S/C8H16N4O3.2H2O/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;;/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);2*1H2
InChIKeyGCUXDHOAJIMUEB-UHFFFAOYSA-N
XLogP-3.02
TPSA193.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-3.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate?
The IUPAC name of 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate (CID 2802419) is 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate.
What is the SMILES notation for 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate?
The canonical SMILES for 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate is CC(=O)NC(CCCN=C(N)N)C(=O)O.O.O.
What is the InChIKey of 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate?
The InChIKey is GCUXDHOAJIMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3.2H2O/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;;/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);2*1H2.
What are the key properties of 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate?
2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate has a molecular weight of 252.27 g/mol, XLogP of -3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-(diaminomethylideneamino)pentanoic acid;dihydrate is sourced from PubChem (CID 2802419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).