3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid

C15H28N4O4 — CID 10426654

IUPAC3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESNCCCC[C@@H](N)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C15H28N4O4/c16-7-2-1-5-12(17)15(23)19-9-3-4-11(10-19)14(22)18-8-6-13(20)21/h11-12H,1-10,16-17H2,(H,18,22)(H,20,21)/t11?,12-/m1/s1
InChIKeyIDKGSEXQIHVYLO-PIJUOVFKSA-N
MW328.41 g/mol
LogP-0.73
Rot. Bonds9

About 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid

3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10426654) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10426654
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESNCCCC[C@@H](N)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C15H28N4O4/c16-7-2-1-5-12(17)15(23)19-9-3-4-11(10-19)14(22)18-8-6-13(20)21/h11-12H,1-10,16-17H2,(H,18,22)(H,20,21)/t11?,12-/m1/s1
InChIKeyIDKGSEXQIHVYLO-PIJUOVFKSA-N
XLogP-0.73
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 44366226
3-{[1-(6-Amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9904909
3-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9980010
3-{[1-((R)-2-Acetylamino-6-amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9999236
3-{[1-((S)-2-Acetylamino-6-amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10317079
3-{[1-((S)-2,6-Diamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10381857
3-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 11743323
3-{[(R)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287569
3-{[(S)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287570
3-[[1-(3-Piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 22611792
3-{[1-(6-Amino-hexanoyl)-piperidin-3-ylmethyl]-amino}-propionic acid
CID 9994930
3-[[2-(4-Piperidin-4-ylbutanoylamino)acetyl]amino]propanoic acid
CID 10470027

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 10426654) is 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid is NCCCC[C@@H](N)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is IDKGSEXQIHVYLO-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H28N4O4/c16-7-2-1-5-12(17)15(23)19-9-3-4-11(10-19)14(22)18-8-6-13(20)21/h11-12H,1-10,16-17H2,(H,18,22)(H,20,21)/t11?,12-/m1/s1.
What are the key properties of 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 328.41 g/mol, XLogP of -0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R)-2,6-diaminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10426654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).