methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid

C10H16NO6P — CID 67831434

IUPACmethyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.O=P(O)(O)O
InChIInChI=1S/C10H13NO2.H3O4P/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-5(2,3)4/h2-6,9H,7,11H2,1H3;(H3,1,2,3,4)/t9-;/m0./s1
InChIKeyFICNIWQWZRUKTI-FVGYRXGTSA-N
MW277.21 g/mol
LogP-0.20
Rot. Bonds3

About methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid

methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid (PubChem CID 67831434) has the molecular formula C10H16NO6P and a molecular weight of 277.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
PubChem CID67831434
Molecular FormulaC10H16NO6P
Molecular Weight277.21 g/mol
Exact Mass277.07
IUPAC Namemethyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.O=P(O)(O)O
InChIInChI=1S/C10H13NO2.H3O4P/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-5(2,3)4/h2-6,9H,7,11H2,1H3;(H3,1,2,3,4)/t9-;/m0./s1
InChIKeyFICNIWQWZRUKTI-FVGYRXGTSA-N
XLogP-0.20
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
deuteriomethyl (2S)-2-amino-3-phenylpropanoate
CID 56622485
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
CID 175759924
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid
CID 56978908
CID 175525029
CID 175525029

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?
The IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid (CID 67831434) is methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid.
What is the SMILES notation for methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?
The canonical SMILES for methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid is COC(=O)[C@@H](N)Cc1ccccc1.O=P(O)(O)O.
What is the InChIKey of methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?
The InChIKey is FICNIWQWZRUKTI-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO2.H3O4P/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-5(2,3)4/h2-6,9H,7,11H2,1H3;(H3,1,2,3,4)/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid has a molecular weight of 277.21 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid is sourced from PubChem (CID 67831434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).