2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid

C9H17N3O2S — CID 10214532

IUPAC2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid
SMILES[H]/N=C(\N)N1CCCC(C(CS)C(=O)O)C1
InChIInChI=1S/C9H17N3O2S/c10-9(11)12-3-1-2-6(4-12)7(5-15)8(13)14/h6-7,15H,1-5H2,(H3,10,11)(H,13,14)
InChIKeyHNBJSRXHGCYXNR-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.22
Rot. Bonds3

About 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid

2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid (PubChem CID 10214532) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid
PubChem CID10214532
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid
SMILES[H]/N=C(\N)N1CCCC(C(CS)C(=O)O)C1
InChIInChI=1S/C9H17N3O2S/c10-9(11)12-3-1-2-6(4-12)7(5-15)8(13)14/h6-7,15H,1-5H2,(H3,10,11)(H,13,14)
InChIKeyHNBJSRXHGCYXNR-UHFFFAOYSA-N
XLogP0.22
TPSA90.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.22
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid
CID 10308002
[1-(1-carbamimidoylpiperidin-3-yl)-2,2-dimethylpropyl] N-methylcarbamate
CID 67674153
2-(1-acetylpiperidin-3-yl)butanoic acid
CID 82613153
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid
CID 67170796
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
(3S)-3-methoxypiperidine-1-carboximidamide
CID 129383624
3-methoxypiperidine-1-carboximidamide
CID 19089238
butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 158527240
benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid
CID 70047293
(3S)-3-fluoropyrrolidine-1-carboximidamide
CID 129494117
3-(2-aminopropyl)pyrrolidine-1-carboximidamide
CID 21018796

Frequently Asked Questions

What is the IUPAC name of 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid (CID 10214532) is 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid is [H]/N=C(\N)N1CCCC(C(CS)C(=O)O)C1.
What is the InChIKey of 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid?
The InChIKey is HNBJSRXHGCYXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c10-9(11)12-3-1-2-6(4-12)7(5-15)8(13)14/h6-7,15H,1-5H2,(H3,10,11)(H,13,14).
What are the key properties of 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid?
2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid has a molecular weight of 231.32 g/mol, XLogP of 0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carbamimidoylpiperidin-3-yl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 10214532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).