(2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid

C12H23N3O3 — CID 87442984

IUPAC(2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid
SMILESNCCCC(C=O)[C@H](NN1CCCCC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c13-6-4-5-10(9-16)11(12(17)18)14-15-7-2-1-3-8-15/h9-11,14H,1-8,13H2,(H,17,18)/t10?,11-/m0/s1
InChIKeyNSCZXTBMEMXQOF-DTIOYNMSSA-N
MW257.33 g/mol
LogP-0.02
Rot. Bonds8

About (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid

(2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid (PubChem CID 87442984) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid
PubChem CID87442984
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid
SMILESNCCCC(C=O)[C@H](NN1CCCCC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c13-6-4-5-10(9-16)11(12(17)18)14-15-7-2-1-3-8-15/h9-11,14H,1-8,13H2,(H,17,18)/t10?,11-/m0/s1
InChIKeyNSCZXTBMEMXQOF-DTIOYNMSSA-N
XLogP-0.02
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 54016400
CID 54016400
CID 145541357
CID 145541357
CID 173185214
CID 173185214
CID 156963531
CID 156963531

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid (CID 87442984) is (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid is NCCCC(C=O)[C@H](NN1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid?
The InChIKey is NSCZXTBMEMXQOF-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H23N3O3/c13-6-4-5-10(9-16)11(12(17)18)14-15-7-2-1-3-8-15/h9-11,14H,1-8,13H2,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid?
(2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-3-formyl-2-(piperidin-1-ylamino)hexanoic acid is sourced from PubChem (CID 87442984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).