4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid

C13H25N2O11P — CID 173285680

IUPAC4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
SMILESNCCCC[C@H](N)C(=O)OP(=O)(O)OCC(CO)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C13H25N2O11P/c14-4-2-1-3-9(15)12(20)26-27(22,23)24-7-8(6-16)25-13(21)10(17)5-11(18)19/h8-10,16-17H,1-7,14-15H2,(H,18,19)(H,22,23)/t8?,9-,10?/m0/s1
InChIKeyABIBGHYKPDCKKS-KYHHOPLUSA-N
MW416.32 g/mol
LogP-2.16
Rot. Bonds14

About 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid

4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 173285680) has the molecular formula C13H25N2O11P and a molecular weight of 416.32 g/mol. Its IUPAC name is 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
PubChem CID173285680
Molecular FormulaC13H25N2O11P
Molecular Weight416.32 g/mol
Exact Mass416.12
IUPAC Name4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
SMILESNCCCC[C@H](N)C(=O)OP(=O)(O)OCC(CO)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C13H25N2O11P/c14-4-2-1-3-9(15)12(20)26-27(22,23)24-7-8(6-16)25-13(21)10(17)5-11(18)19/h8-10,16-17H,1-7,14-15H2,(H,18,19)(H,22,23)/t8?,9-,10?/m0/s1
InChIKeyABIBGHYKPDCKKS-KYHHOPLUSA-N
XLogP-2.16
TPSA228.93 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.32
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

phosphono (2S)-2,6-diaminohexanoate
CID 57260798
4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid
CID 142779903
phosphono (2R)-2,5-diaminopentanoate;hydrofluoride
CID 88815314
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
phosphono (2S)-2,6-diaminohexaneperoxoate
CID 54525667
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
[3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
CID 154573330
potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743806
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid (CID 173285680) is 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid is NCCCC[C@H](N)C(=O)OP(=O)(O)OCC(CO)OC(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is ABIBGHYKPDCKKS-KYHHOPLUSA-N. The full InChI is InChI=1S/C13H25N2O11P/c14-4-2-1-3-9(15)12(20)26-27(22,23)24-7-8(6-16)25-13(21)10(17)5-11(18)19/h8-10,16-17H,1-7,14-15H2,(H,18,19)(H,22,23)/t8?,9-,10?/m0/s1.
What are the key properties of 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?
4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 416.32 g/mol, XLogP of -2.16, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 173285680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).