amino 2-methylidenebutanoate;phosphoric acid

C5H12NO6P — CID 159978607

IUPACamino 2-methylidenebutanoate;phosphoric acid
SMILESC=C(CC)C(=O)ON.O=P(O)(O)O
InChIInChI=1S/C5H9NO2.H3O4P/c1-3-4(2)5(7)8-6;1-5(2,3)4/h2-3,6H2,1H3;(H3,1,2,3,4)
InChIKeyOFMAHQLODYGGQQ-UHFFFAOYSA-N
MW213.13 g/mol
LogP-0.56
Rot. Bonds2

About amino 2-methylidenebutanoate;phosphoric acid

amino 2-methylidenebutanoate;phosphoric acid (PubChem CID 159978607) has the molecular formula C5H12NO6P and a molecular weight of 213.13 g/mol. Its IUPAC name is amino 2-methylidenebutanoate;phosphoric acid.

Molecular Properties

Compound Nameamino 2-methylidenebutanoate;phosphoric acid
PubChem CID159978607
Molecular FormulaC5H12NO6P
Molecular Weight213.13 g/mol
Exact Mass213.04
IUPAC Nameamino 2-methylidenebutanoate;phosphoric acid
SMILESC=C(CC)C(=O)ON.O=P(O)(O)O
InChIInChI=1S/C5H9NO2.H3O4P/c1-3-4(2)5(7)8-6;1-5(2,3)4/h2-3,6H2,1H3;(H3,1,2,3,4)
InChIKeyOFMAHQLODYGGQQ-UHFFFAOYSA-N
XLogP-0.56
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
phosphoric acid;propanamide
CID 175475634
hydron;methyl 2-methylidenebutanoate
CID 174760127
prop-2-enyl 2-methylidenebutanoate
CID 12684713
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
(3-ethoxy-3-oxoprop-1-en-2-yl) 2-methylidenebutanoate
CID 67864826
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
2-ethoxyprop-1-ene;phosphoric acid
CID 175275103
2-aminooxy-2-oxoacetic acid;propanoic acid
CID 174645946
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056

Frequently Asked Questions

What is the IUPAC name of amino 2-methylidenebutanoate;phosphoric acid?
The IUPAC name of amino 2-methylidenebutanoate;phosphoric acid (CID 159978607) is amino 2-methylidenebutanoate;phosphoric acid.
What is the SMILES notation for amino 2-methylidenebutanoate;phosphoric acid?
The canonical SMILES for amino 2-methylidenebutanoate;phosphoric acid is C=C(CC)C(=O)ON.O=P(O)(O)O.
What is the InChIKey of amino 2-methylidenebutanoate;phosphoric acid?
The InChIKey is OFMAHQLODYGGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.H3O4P/c1-3-4(2)5(7)8-6;1-5(2,3)4/h2-3,6H2,1H3;(H3,1,2,3,4).
What are the key properties of amino 2-methylidenebutanoate;phosphoric acid?
amino 2-methylidenebutanoate;phosphoric acid has a molecular weight of 213.13 g/mol, XLogP of -0.56, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methylidenebutanoate;phosphoric acid is sourced from PubChem (CID 159978607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).