(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid

C11H23N2O9P — CID 137349674

IUPAC(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid
SMILESN[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
InChIKeyFCAUVIWDSGPTCC-SFGNSQDASA-N
MW358.28 g/mol
LogP-2.44
Rot. Bonds13

About (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid

(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid (PubChem CID 137349674) has the molecular formula C11H23N2O9P and a molecular weight of 358.28 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid
PubChem CID137349674
Molecular FormulaC11H23N2O9P
Molecular Weight358.28 g/mol
Exact Mass358.11
IUPAC Name(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid
SMILESN[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
InChIKeyFCAUVIWDSGPTCC-SFGNSQDASA-N
XLogP-2.44
TPSA199.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 5-2.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-6-[[(3R,4R)-4,5-dihydroxy-2-oxo-3-phosphonooxypentyl]amino]hexanoic acid
CID 138911149
2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
CID 121473303
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 87866153
(2S)-2-amino-6-(2,2,2-trifluoroethylamino)hexanoic acid
CID 100914511
(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid
CID 101167528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid (CID 137349674) is (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid is N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid?
The InChIKey is FCAUVIWDSGPTCC-SFGNSQDASA-N. The full InChI is InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid has a molecular weight of 358.28 g/mol, XLogP of -2.44, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]hexanoic acid is sourced from PubChem (CID 137349674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).