(2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid

C12H23N3O3 — CID 54016400

IUPAC(2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid
SMILESN[C@@H](CCCCNN1CCCC(C=O)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c13-11(12(17)18)5-1-2-6-14-15-7-3-4-10(8-15)9-16/h9-11,14H,1-8,13H2,(H,17,18)/t10?,11-/m0/s1
InChIKeyKVXSPXCUAWCXEI-DTIOYNMSSA-N
MW257.33 g/mol
LogP-0.02
Rot. Bonds8

About (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid

(2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid (PubChem CID 54016400) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid
PubChem CID54016400
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid
SMILESN[C@@H](CCCCNN1CCCC(C=O)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c13-11(12(17)18)5-1-2-6-14-15-7-3-4-10(8-15)9-16/h9-11,14H,1-8,13H2,(H,17,18)/t10?,11-/m0/s1
InChIKeyKVXSPXCUAWCXEI-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid (CID 54016400) is (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid is N[C@@H](CCCCNN1CCCC(C=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid?
The InChIKey is KVXSPXCUAWCXEI-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H23N3O3/c13-11(12(17)18)5-1-2-6-14-15-7-3-4-10(8-15)9-16/h9-11,14H,1-8,13H2,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid?
(2S)-2-amino-6-[(3-formylpiperidin-1-yl)amino]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)-2-amino-6-[(3-formylpiperidin-1-yl)amino]hexanoic acid is sourced from PubChem (CID 54016400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).