2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid

C18H19NO6 — CID 22107092

IUPAC2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid
SMILESNC(CC(Oc1ccc(OCc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H19NO6/c19-15(17(20)21)10-16(18(22)23)25-14-8-6-13(7-9-14)24-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,19H2,(H,20,21)(H,22,23)
InChIKeyXSHGZCHGGMRRQS-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.90
Rot. Bonds9

About 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid

2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid (PubChem CID 22107092) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid
PubChem CID22107092
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid
SMILESNC(CC(Oc1ccc(OCc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H19NO6/c19-15(17(20)21)10-16(18(22)23)25-14-8-6-13(7-9-14)24-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,19H2,(H,20,21)(H,22,23)
InChIKeyXSHGZCHGGMRRQS-UHFFFAOYSA-N
XLogP1.90
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
CID 130311408
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid?
The IUPAC name of 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid (CID 22107092) is 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid.
What is the SMILES notation for 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid?
The canonical SMILES for 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid is NC(CC(Oc1ccc(OCc2ccccc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid?
The InChIKey is XSHGZCHGGMRRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c19-15(17(20)21)10-16(18(22)23)25-14-8-6-13(7-9-14)24-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,19H2,(H,20,21)(H,22,23).
What are the key properties of 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid?
2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid has a molecular weight of 345.35 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid is sourced from PubChem (CID 22107092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).