2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid

C12H24N2O7 — CID 121473303

IUPAC2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
SMILESNC(CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7?,9-,10-,11-/m1/s1
InChIKeyBFSYFTQDGRDJNV-AVKKHMTDSA-N
MW308.33 g/mol
LogP-3.20
Rot. Bonds12

About 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid

2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid (PubChem CID 121473303) has the molecular formula C12H24N2O7 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
PubChem CID121473303
Molecular FormulaC12H24N2O7
Molecular Weight308.33 g/mol
Exact Mass308.16
IUPAC Name2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
SMILESNC(CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7?,9-,10-,11-/m1/s1
InChIKeyBFSYFTQDGRDJNV-AVKKHMTDSA-N
XLogP-3.20
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 5-3.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-amino-6-[[(3R,4R)-4,5-dihydroxy-2-oxo-3-phosphonooxypentyl]amino]hexanoic acid
CID 138911149
(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid
CID 137349674
tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate
CID 158540777
2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87253984
2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 20832986
calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
CID 175326642
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid
CID 171391299
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
(2S)-2-amino-6-(2,2,2-trifluoroethylamino)hexanoic acid
CID 100914511

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid (CID 121473303) is 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid is NC(CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid?
The InChIKey is BFSYFTQDGRDJNV-AVKKHMTDSA-N. The full InChI is InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7?,9-,10-,11-/m1/s1.
What are the key properties of 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid?
2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of -3.20, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid is sourced from PubChem (CID 121473303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).