(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid

C11H25N2O6P — CID 87478703

IUPAC(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid
SMILESCCOP(=O)(CN[C@@H](CC[C@@H](O)CN)C(=O)O)OCC
InChIInChI=1S/C11H25N2O6P/c1-3-18-20(17,19-4-2)8-13-10(11(15)16)6-5-9(14)7-12/h9-10,13-14H,3-8,12H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyHXXIDBLNBQFGAJ-ZJUUUORDSA-N
MW312.30 g/mol
LogP0.35
Rot. Bonds12

About (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid

(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid (PubChem CID 87478703) has the molecular formula C11H25N2O6P and a molecular weight of 312.30 g/mol. Its IUPAC name is (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid
PubChem CID87478703
Molecular FormulaC11H25N2O6P
Molecular Weight312.30 g/mol
Exact Mass312.15
IUPAC Name(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid
SMILESCCOP(=O)(CN[C@@H](CC[C@@H](O)CN)C(=O)O)OCC
InChIInChI=1S/C11H25N2O6P/c1-3-18-20(17,19-4-2)8-13-10(11(15)16)6-5-9(14)7-12/h9-10,13-14H,3-8,12H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyHXXIDBLNBQFGAJ-ZJUUUORDSA-N
XLogP0.35
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid
CID 46931731
N-(diethoxyphosphorylmethyl)propan-2-amine
CID 12633666
(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid
CID 90871035
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
(2S)-4-amino-2-(ethylamino)butanoic acid
CID 89433986
(3-diethoxyphosphoryl-2-hydroxypropyl) 2-methylprop-2-enoate
CID 90122411
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
CID 87883199
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
CID 87463549
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101030133
(2S)-6-amino-2-(diethoxyphosphinothioylamino)hexanoic acid
CID 10637809

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid?
The IUPAC name of (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid (CID 87478703) is (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid.
What is the SMILES notation for (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid?
The canonical SMILES for (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid is CCOP(=O)(CN[C@@H](CC[C@@H](O)CN)C(=O)O)OCC.
What is the InChIKey of (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid?
The InChIKey is HXXIDBLNBQFGAJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H25N2O6P/c1-3-18-20(17,19-4-2)8-13-10(11(15)16)6-5-9(14)7-12/h9-10,13-14H,3-8,12H2,1-2H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid?
(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid has a molecular weight of 312.30 g/mol, XLogP of 0.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid is sourced from PubChem (CID 87478703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).