6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid

C12H24N2O7 — CID 146158058

IUPAC6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid
SMILESNCCCCC(NC1(CO)OC(CO)C(O)C1O)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-4-2-1-3-7(11(19)20)14-12(6-16)10(18)9(17)8(5-15)21-12/h7-10,14-18H,1-6,13H2,(H,19,20)
InChIKeyJSKLBOHLXWTUQG-UHFFFAOYSA-N
MW308.33 g/mol
LogP-3.04
Rot. Bonds9

About 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid

6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid (PubChem CID 146158058) has the molecular formula C12H24N2O7 and a molecular weight of 308.33 g/mol. Its IUPAC name is 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid
PubChem CID146158058
Molecular FormulaC12H24N2O7
Molecular Weight308.33 g/mol
Exact Mass308.16
IUPAC Name6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid
SMILESNCCCCC(NC1(CO)OC(CO)C(O)C1O)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-4-2-1-3-7(11(19)20)14-12(6-16)10(18)9(17)8(5-15)21-12/h7-10,14-18H,1-6,13H2,(H,19,20)
InChIKeyJSKLBOHLXWTUQG-UHFFFAOYSA-N
XLogP-3.04
TPSA165.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-(cyclopentylamino)hexanoic acid
CID 19080804
(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one
CID 23594165
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
CID 101039149
(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
CID 171705534
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
N'-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-sulfanylbenzohydrazide
CID 71478256
5-amino-2-(iodoamino)pentanoic acid
CID 146484863
(2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 54463480
(2S)-6-amino-2-(deuteriooxyamino)hexanoic acid
CID 141398106

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid (CID 146158058) is 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid is NCCCCC(NC1(CO)OC(CO)C(O)C1O)C(=O)O.
What is the InChIKey of 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid?
The InChIKey is JSKLBOHLXWTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O7/c13-4-2-1-3-7(11(19)20)14-12(6-16)10(18)9(17)8(5-15)21-12/h7-10,14-18H,1-6,13H2,(H,19,20).
What are the key properties of 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid?
6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of -3.04, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 146158058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).