2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid

C13H17NO5 — CID 53396139

IUPAC2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
SMILESCOc1ccc(CC(CC(N)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO5/c1-19-10-4-2-8(3-5-10)6-9(12(15)16)7-11(14)13(17)18/h2-5,9,11H,6-7,14H2,1H3,(H,15,16)(H,17,18)
InChIKeySYKFASMHVYADIW-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.74
Rot. Bonds7

About 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid

2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid (PubChem CID 53396139) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
PubChem CID53396139
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
SMILESCOc1ccc(CC(CC(N)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO5/c1-19-10-4-2-8(3-5-10)6-9(12(15)16)7-11(14)13(17)18/h2-5,9,11H,6-7,14H2,1H3,(H,15,16)(H,17,18)
InChIKeySYKFASMHVYADIW-UHFFFAOYSA-N
XLogP0.74
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
CID 70941230
(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
CID 11099473
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
CID 129462911
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid?
The IUPAC name of 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid (CID 53396139) is 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid.
What is the SMILES notation for 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid?
The canonical SMILES for 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid is COc1ccc(CC(CC(N)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid?
The InChIKey is SYKFASMHVYADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-19-10-4-2-8(3-5-10)6-9(12(15)16)7-11(14)13(17)18/h2-5,9,11H,6-7,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid?
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid has a molecular weight of 267.28 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid is sourced from PubChem (CID 53396139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).