[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid

C18H26N4O8P2 — CID 175759924

IUPAC[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)OP(N)(=O)O.N[C@H](Cc1ccccc1)C(=O)OP(N)(=O)O
InChIInChI=1S/2C9H13N2O4P/c2*10-8(9(12)15-16(11,13)14)6-7-4-2-1-3-5-7/h2*1-5,8H,6,10H2,(H3,11,13,14)/t2*8-/m10/s1
InChIKeyNCSYIVQUEMSQRB-RMTNWKGQSA-N
MW488.37 g/mol
LogP0.32
Rot. Bonds8

About [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid

[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid (PubChem CID 175759924) has the molecular formula C18H26N4O8P2 and a molecular weight of 488.37 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
PubChem CID175759924
Molecular FormulaC18H26N4O8P2
Molecular Weight488.37 g/mol
Exact Mass488.12
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)OP(N)(=O)O.N[C@H](Cc1ccccc1)C(=O)OP(N)(=O)O
InChIInChI=1S/2C9H13N2O4P/c2*10-8(9(12)15-16(11,13)14)6-7-4-2-1-3-5-7/h2*1-5,8H,6,10H2,(H3,11,13,14)/t2*8-/m10/s1
InChIKeyNCSYIVQUEMSQRB-RMTNWKGQSA-N
XLogP0.32
TPSA231.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate
CID 54398357
CID 175525029
CID 175525029
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid
CID 56978908
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid (CID 175759924) is [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid is N[C@@H](Cc1ccccc1)C(=O)OP(N)(=O)O.N[C@H](Cc1ccccc1)C(=O)OP(N)(=O)O.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid?
The InChIKey is NCSYIVQUEMSQRB-RMTNWKGQSA-N. The full InChI is InChI=1S/2C9H13N2O4P/c2*10-8(9(12)15-16(11,13)14)6-7-4-2-1-3-5-7/h2*1-5,8H,6,10H2,(H3,11,13,14)/t2*8-/m10/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid?
[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid has a molecular weight of 488.37 g/mol, XLogP of 0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid is sourced from PubChem (CID 175759924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).