(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid

C14H18N2O4 — CID 22958434

IUPAC(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
SMILESCOc1ccc(C[C@@H](N)C(=O)N2CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-20-10-4-2-9(3-5-10)8-11(15)13(17)16-7-6-12(16)14(18)19/h2-5,11-12H,6-8,15H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyZVXYVPKMYNDSJZ-NEPJUHHUSA-N
MW278.31 g/mol
LogP0.25
Rot. Bonds5

About (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid

(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid (PubChem CID 22958434) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
PubChem CID22958434
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
SMILESCOc1ccc(C[C@@H](N)C(=O)N2CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-20-10-4-2-9(3-5-10)8-11(15)13(17)16-7-6-12(16)14(18)19/h2-5,11-12H,6-8,15H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyZVXYVPKMYNDSJZ-NEPJUHHUSA-N
XLogP0.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
1-(2-amino-3-phenylpropanoyl)-4-propylpiperidine-2-carboxylic acid
CID 18446235
1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 11384082
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780238
(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid (CID 22958434) is (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid is COc1ccc(C[C@@H](N)C(=O)N2CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid?
The InChIKey is ZVXYVPKMYNDSJZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-10-4-2-9(3-5-10)8-11(15)13(17)16-7-6-12(16)14(18)19/h2-5,11-12H,6-8,15H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid?
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 22958434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).