(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid

C12H24N2O7 — CID 164899510

IUPAC(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
SMILESN[C@@H](CCCCNC[C@@]1(O)OCC(O)[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-7(11(18)19)3-1-2-4-14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/t7-,8?,9+,10+,12+/m0/s1
InChIKeyILTPZXUNQYGXOJ-ZBCYBOFRSA-N
MW308.33 g/mol
LogP-3.04
Rot. Bonds8

About (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid

(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid (PubChem CID 164899510) has the molecular formula C12H24N2O7 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
PubChem CID164899510
Molecular FormulaC12H24N2O7
Molecular Weight308.33 g/mol
Exact Mass308.16
IUPAC Name(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
SMILESN[C@@H](CCCCNC[C@@]1(O)OCC(O)[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-7(11(18)19)3-1-2-4-14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/t7-,8?,9+,10+,12+/m0/s1
InChIKeyILTPZXUNQYGXOJ-ZBCYBOFRSA-N
XLogP-3.04
TPSA165.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
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 (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
CID 171705534
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
CID 169440823
methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate
CID 118489125
2-amino-6-(phosphanylamino)hexanoic acid
CID 58918471
(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
CID 100966866
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
2-amino-6-(cyclopropylamino)hexanoic acid
CID 67330601
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
CID 126481426
(2S)-2-amino-6-(2,2,2-trifluoroethylamino)hexanoic acid
CID 100914511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid (CID 164899510) is (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid is N[C@@H](CCCCNC[C@@]1(O)OCC(O)[C@@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid?
The InChIKey is ILTPZXUNQYGXOJ-ZBCYBOFRSA-N. The full InChI is InChI=1S/C12H24N2O7/c13-7(11(18)19)3-1-2-4-14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/t7-,8?,9+,10+,12+/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid?
(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of -3.04, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 164899510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).