2-amino-4-(aminomethylamino)butanoic acid

C5H13N3O2 — CID 58794826

IUPAC2-amino-4-(aminomethylamino)butanoic acid
SMILESNCNCCC(N)C(=O)O
InChIInChI=1S/C5H13N3O2/c6-3-8-2-1-4(7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10)
InChIKeyQUBQESKTNYNYOM-UHFFFAOYSA-N
MW147.18 g/mol
LogP-1.71
Rot. Bonds5

About 2-amino-4-(aminomethylamino)butanoic acid

2-amino-4-(aminomethylamino)butanoic acid (PubChem CID 58794826) has the molecular formula C5H13N3O2 and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-amino-4-(aminomethylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(aminomethylamino)butanoic acid
PubChem CID58794826
Molecular FormulaC5H13N3O2
Molecular Weight147.18 g/mol
Exact Mass147.10
IUPAC Name2-amino-4-(aminomethylamino)butanoic acid
SMILESNCNCCC(N)C(=O)O
InChIInChI=1S/C5H13N3O2/c6-3-8-2-1-4(7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10)
InChIKeyQUBQESKTNYNYOM-UHFFFAOYSA-N
XLogP-1.71
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-(ethylamino)butanoic acid
CID 44891253
(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid
CID 155390732
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
2-amino-4-(cyclopentylmethylamino)butanoic acid
CID 115241244
(2S)-2-amino-1-hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 174440581
2,4-diaminobutanoic acid
CID 158725018
2-amino-4-(2,2-dihydroxyhydrazinyl)butanoic acid
CID 3945711
2-amino-4-(2-cyclopentylethylamino)butanoic acid
CID 115241359
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
CID 87413291
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(aminomethylamino)butanoic acid?
The IUPAC name of 2-amino-4-(aminomethylamino)butanoic acid (CID 58794826) is 2-amino-4-(aminomethylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(aminomethylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(aminomethylamino)butanoic acid is NCNCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(aminomethylamino)butanoic acid?
The InChIKey is QUBQESKTNYNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2/c6-3-8-2-1-4(7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10).
What are the key properties of 2-amino-4-(aminomethylamino)butanoic acid?
2-amino-4-(aminomethylamino)butanoic acid has a molecular weight of 147.18 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(aminomethylamino)butanoic acid is sourced from PubChem (CID 58794826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).