2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid

C6H13N3O2 — CID 150861077

IUPAC2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid
SMILES[H]/N=C(\N)C(C)CNCC(=O)O
InChIInChI=1S/C6H13N3O2/c1-4(6(7)8)2-9-3-5(10)11/h4,9H,2-3H2,1H3,(H3,7,8)(H,10,11)
InChIKeyKSAQGSFZBZFUIR-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.77
Rot. Bonds5

About 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid

2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid (PubChem CID 150861077) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid
PubChem CID150861077
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid
SMILES[H]/N=C(\N)C(C)CNCC(=O)O
InChIInChI=1S/C6H13N3O2/c1-4(6(7)8)2-9-3-5(10)11/h4,9H,2-3H2,1H3,(H3,7,8)(H,10,11)
InChIKeyKSAQGSFZBZFUIR-UHFFFAOYSA-N
XLogP-0.77
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid (CID 150861077) is 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid is [H]/N=C(\N)C(C)CNCC(=O)O.
What is the InChIKey of 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid?
The InChIKey is KSAQGSFZBZFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-4(6(7)8)2-9-3-5(10)11/h4,9H,2-3H2,1H3,(H3,7,8)(H,10,11).
What are the key properties of 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid?
2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid has a molecular weight of 159.19 g/mol, XLogP of -0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 150861077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).