(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid

C9H20N2O4 — CID 87855201

IUPAC(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
SMILESNCCCC[C@H](NCCC(O)O)C(=O)O
InChIInChI=1S/C9H20N2O4/c10-5-2-1-3-7(9(14)15)11-6-4-8(12)13/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-/m0/s1
InChIKeyGFIQDQDPPZEFCT-ZETCQYMHSA-N
MW220.27 g/mol
LogP-1.14
Rot. Bonds9

About (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid

(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid (PubChem CID 87855201) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
PubChem CID87855201
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Name(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
SMILESNCCCC[C@H](NCCC(O)O)C(=O)O
InChIInChI=1S/C9H20N2O4/c10-5-2-1-3-7(9(14)15)11-6-4-8(12)13/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-/m0/s1
InChIKeyGFIQDQDPPZEFCT-ZETCQYMHSA-N
XLogP-1.14
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
2-(6-aminohexylamino)decanedioic acid
CID 140815288
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
CID 6453601
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
5-amino-2-(15-aminopentadecylamino)-5-oxopentanoic acid
CID 174209954
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid (CID 87855201) is (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid is NCCCC[C@H](NCCC(O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid?
The InChIKey is GFIQDQDPPZEFCT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H20N2O4/c10-5-2-1-3-7(9(14)15)11-6-4-8(12)13/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid?
(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid has a molecular weight of 220.27 g/mol, XLogP of -1.14, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid is sourced from PubChem (CID 87855201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).