(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate

C18H17O6P-2 — CID 8022878

IUPAC(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
SMILESO=C([O-])[C@@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H19O6P/c19-17(20)15(11-13-7-3-1-4-8-13)25(23,24)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t15-,16+
InChIKeyFQQUYFMJEIMMON-IYBDPMFKSA-L
MW360.30 g/mol
LogP-0.02
Rot. Bonds8

About (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate

(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate (PubChem CID 8022878) has the molecular formula C18H17O6P-2 and a molecular weight of 360.30 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
PubChem CID8022878
Molecular FormulaC18H17O6P-2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
SMILESO=C([O-])[C@@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H19O6P/c19-17(20)15(11-13-7-3-1-4-8-13)25(23,24)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t15-,16+
InChIKeyFQQUYFMJEIMMON-IYBDPMFKSA-L
XLogP-0.02
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate
CID 6922092
disodium;2-benzylpropanedioate
CID 141289309
(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
(2S)-2,3-diphenylpropanoate
CID 6993748
potassium 2-amino-3-phenylpropanoate
CID 23692488
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
(2S)-2-cyano-3-phenylpropanoate
CID 6928308

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate (CID 8022878) is (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate is O=C([O-])[C@@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate?
The InChIKey is FQQUYFMJEIMMON-IYBDPMFKSA-L. The full InChI is InChI=1S/C18H19O6P/c19-17(20)15(11-13-7-3-1-4-8-13)25(23,24)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t15-,16+.
What are the key properties of (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate?
(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate has a molecular weight of 360.30 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate is sourced from PubChem (CID 8022878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).