(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid

C30H34N2O12 — CID 134691754

IUPAC(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@]1(CC(=O)O)C(=O)O.C[C@H]1CN(C(=O)OCc2ccccc2)[C@@]1(CC(=O)O)C(=O)O
InChIInChI=1S/2C15H17NO6/c2*1-10-8-16(15(10,13(19)20)7-12(17)18)14(21)22-9-11-5-3-2-4-6-11/h2*2-6,10H,7-9H2,1H3,(H,17,18)(H,19,20)/t2*10-,15+/m10/s1
InChIKeyXEKWWUKKRVYEKO-NEFHVJPOSA-N
MW614.60 g/mol
LogP3.15
Rot. Bonds10

About (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid

(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid (PubChem CID 134691754) has the molecular formula C30H34N2O12 and a molecular weight of 614.60 g/mol. Its IUPAC name is (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
PubChem CID134691754
Molecular FormulaC30H34N2O12
Molecular Weight614.60 g/mol
Exact Mass614.21
IUPAC Name(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@]1(CC(=O)O)C(=O)O.C[C@H]1CN(C(=O)OCc2ccccc2)[C@@]1(CC(=O)O)C(=O)O
InChIInChI=1S/2C15H17NO6/c2*1-10-8-16(15(10,13(19)20)7-12(17)18)14(21)22-9-11-5-3-2-4-6-11/h2*2-6,10H,7-9H2,1H3,(H,17,18)(H,19,20)/t2*10-,15+/m10/s1
InChIKeyXEKWWUKKRVYEKO-NEFHVJPOSA-N
XLogP3.15
TPSA208.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid (CID 134691754) is (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid is C[C@@H]1CN(C(=O)OCc2ccccc2)[C@]1(CC(=O)O)C(=O)O.C[C@H]1CN(C(=O)OCc2ccccc2)[C@@]1(CC(=O)O)C(=O)O.
What is the InChIKey of (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
The InChIKey is XEKWWUKKRVYEKO-NEFHVJPOSA-N. The full InChI is InChI=1S/2C15H17NO6/c2*1-10-8-16(15(10,13(19)20)7-12(17)18)14(21)22-9-11-5-3-2-4-6-11/h2*2-6,10H,7-9H2,1H3,(H,17,18)(H,19,20)/t2*10-,15+/m10/s1.
What are the key properties of (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid has a molecular weight of 614.60 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid is sourced from PubChem (CID 134691754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).