2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid

C8H16N4O2 — CID 67170796

IUPAC2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid
SMILES[H]/N=C(\N)N1CCCC1CC(N)C(=O)O
InChIInChI=1S/C8H16N4O2/c9-6(7(13)14)4-5-2-1-3-12(5)8(10)11/h5-6H,1-4,9H2,(H3,10,11)(H,13,14)
InChIKeyHHSHIPHOYKGQTJ-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.85
Rot. Bonds3

About 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid

2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid (PubChem CID 67170796) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid
PubChem CID67170796
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Name2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid
SMILES[H]/N=C(\N)N1CCCC1CC(N)C(=O)O
InChIInChI=1S/C8H16N4O2/c9-6(7(13)14)4-5-2-1-3-12(5)8(10)11/h5-6H,1-4,9H2,(H3,10,11)(H,13,14)
InChIKeyHHSHIPHOYKGQTJ-UHFFFAOYSA-N
XLogP-0.85
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.85
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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Related Compounds

butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 158527240
2-(hydroxymethyl)pyrrolidine-1-carboximidamide
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2-(hydroxymethyl)piperidine-1-carboximidamide
CID 121201331
(2S)-2-(hydroxymethyl)piperidine-1-carboximidamide
CID 129496372
2-[(2R)-1-carbamimidoylazetidin-2-yl]acetic acid
CID 118492948
2-amino-3-(1-methylpiperidin-2-yl)propanoic acid
CID 83668031
2-methylpyrrolidine-1-carboximidamide
CID 60974504
2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid
CID 10214532
(2S)-1-carbamimidoylazetidine-2-carboxylic acid
CID 118492901
(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 129495358
(2S)-2-prop-2-enylpyrrolidine-1-carboxylic acid
CID 175456128
2-(1-aminoethyl)piperidine-1-carboximidamide
CID 18663754

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid (CID 67170796) is 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid is [H]/N=C(\N)N1CCCC1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid?
The InChIKey is HHSHIPHOYKGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c9-6(7(13)14)4-5-2-1-3-12(5)8(10)11/h5-6H,1-4,9H2,(H3,10,11)(H,13,14).
What are the key properties of 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid?
2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid is sourced from PubChem (CID 67170796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).