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

C12H26Cl2N2O7 — CID 171705534

IUPAC(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C12H24N2O7.2ClH/c13-4-2-1-3-7(11(18)19)14-6-12(20)10(17)9(16)8(15)5-21-12;;/h7-10,14-17,20H,1-6,13H2,(H,18,19);2*1H/t7-,8+,9+,10-,12+;;/m0../s1
InChIKeyUKCNMWUYPPOERS-HCXBLUDMSA-N
MW381.25 g/mol
LogP-2.20
Rot. Bonds8

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

(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride (PubChem CID 171705534) has the molecular formula C12H26Cl2N2O7 and a molecular weight of 381.25 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
PubChem CID171705534
Molecular FormulaC12H26Cl2N2O7
Molecular Weight381.25 g/mol
Exact Mass380.11
IUPAC Name(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C12H24N2O7.2ClH/c13-4-2-1-3-7(11(18)19)14-6-12(20)10(17)9(16)8(15)5-21-12;;/h7-10,14-17,20H,1-6,13H2,(H,18,19);2*1H/t7-,8+,9+,10-,12+;;/m0../s1
InChIKeyUKCNMWUYPPOERS-HCXBLUDMSA-N
XLogP-2.20
TPSA165.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.25
LogP ≤ 5-2.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride with MolForge

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Related Compounds

(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982
(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
CID 164899510
7-amino-2-[[(2S,4S,5R)-2,3,5-trihydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oct-7-enoic acid
CID 163658244
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
CID 139581808
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
CID 101039149

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride?
The IUPAC name of (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride (CID 171705534) is (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride?
The canonical SMILES for (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride is Cl.Cl.NCCCC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride?
The InChIKey is UKCNMWUYPPOERS-HCXBLUDMSA-N. The full InChI is InChI=1S/C12H24N2O7.2ClH/c13-4-2-1-3-7(11(18)19)14-6-12(20)10(17)9(16)8(15)5-21-12;;/h7-10,14-17,20H,1-6,13H2,(H,18,19);2*1H/t7-,8+,9+,10-,12+;;/m0../s1.
What are the key properties of (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride?
(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride has a molecular weight of 381.25 g/mol, XLogP of -2.20, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 171705534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).