(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate

C8H17N2O8P — CID 89177803

IUPAC(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate
SMILESCCC(N)C(=O)OCOC(=O)C(N)COP(=O)(O)O
InChIInChI=1S/C8H17N2O8P/c1-2-5(9)7(11)16-4-17-8(12)6(10)3-18-19(13,14)15/h5-6H,2-4,9-10H2,1H3,(H2,13,14,15)
InChIKeyQEITVERSMKVRTJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP-1.80
Rot. Bonds8

About (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate

(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate (PubChem CID 89177803) has the molecular formula C8H17N2O8P and a molecular weight of 300.20 g/mol. Its IUPAC name is (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate.

Molecular Properties

Compound Name(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate
PubChem CID89177803
Molecular FormulaC8H17N2O8P
Molecular Weight300.20 g/mol
Exact Mass300.07
IUPAC Name(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate
SMILESCCC(N)C(=O)OCOC(=O)C(N)COP(=O)(O)O
InChIInChI=1S/C8H17N2O8P/c1-2-5(9)7(11)16-4-17-8(12)6(10)3-18-19(13,14)15/h5-6H,2-4,9-10H2,1H3,(H2,13,14,15)
InChIKeyQEITVERSMKVRTJ-UHFFFAOYSA-N
XLogP-1.80
TPSA171.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
CID 14102760
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate
CID 101217990
arsanyl 2-hydroxy-3-phosphonooxypropanoate
CID 173000316
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
(2-amino-3-fluoropropyl) dihydrogen phosphate
CID 19927082
propanoyloxymethyl 2-amino-3-iodopropanoate
CID 90398455
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
2-amino-3-hydroxy-4-phosphonooxybutanoate
CID 1006
2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane
CID 162254228

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate?
The IUPAC name of (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate (CID 89177803) is (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate.
What is the SMILES notation for (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate?
The canonical SMILES for (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate is CCC(N)C(=O)OCOC(=O)C(N)COP(=O)(O)O.
What is the InChIKey of (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate?
The InChIKey is QEITVERSMKVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O8P/c1-2-5(9)7(11)16-4-17-8(12)6(10)3-18-19(13,14)15/h5-6H,2-4,9-10H2,1H3,(H2,13,14,15).
What are the key properties of (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate?
(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate has a molecular weight of 300.20 g/mol, XLogP of -1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate is sourced from PubChem (CID 89177803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).