(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid

C20H19NO8 — CID 45376783

IUPAC(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
SMILESCOc1cccc(C(=O)COc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C20H19NO8/c1-28-15-4-2-3-13(10-15)17(22)11-29-14-7-5-12(6-8-14)9-16(19(24)25)21-18(23)20(26)27/h2-8,10,16H,9,11H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t16-/m1/s1
InChIKeyMLYLPPLKARNZKO-MRXNPFEDSA-N
MW401.37 g/mol
LogP1.15
Rot. Bonds9

About (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45376783) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
PubChem CID45376783
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
SMILESCOc1cccc(C(=O)COc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C20H19NO8/c1-28-15-4-2-3-13(10-15)17(22)11-29-14-7-5-12(6-8-14)9-16(19(24)25)21-18(23)20(26)27/h2-8,10,16H,9,11H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t16-/m1/s1
InChIKeyMLYLPPLKARNZKO-MRXNPFEDSA-N
XLogP1.15
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
CID 123650262
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid
CID 75112798
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 75112507
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid
CID 118907133
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
(2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 66571981

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid (CID 45376783) is (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid is COc1cccc(C(=O)COc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is MLYLPPLKARNZKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19NO8/c1-28-15-4-2-3-13(10-15)17(22)11-29-14-7-5-12(6-8-14)9-16(19(24)25)21-18(23)20(26)27/h2-8,10,16H,9,11H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 401.37 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45376783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).