(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane

C21H28N4O4 — CID 144900022

IUPAC(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane
SMILESCC.COC(NCc1ccccc1)N1C(=O)[C@H](Cc2ccnc(N)c2)C1C(=O)O
InChIInChI=1S/C19H22N4O4.C2H6/c1-27-19(22-11-12-5-3-2-4-6-12)23-16(18(25)26)14(17(23)24)9-13-7-8-21-15(20)10-13;1-2/h2-8,10,14,16,19,22H,9,11H2,1H3,(H2,20,21)(H,25,26);1-2H3/t14-,16?,19?;/m1./s1
InChIKeyUWBRPMUCYNPWPR-GVQBTHDGSA-N
MW400.48 g/mol
LogP1.86
Rot. Bonds8

About (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane

(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane (PubChem CID 144900022) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane
PubChem CID144900022
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane
SMILESCC.COC(NCc1ccccc1)N1C(=O)[C@H](Cc2ccnc(N)c2)C1C(=O)O
InChIInChI=1S/C19H22N4O4.C2H6/c1-27-19(22-11-12-5-3-2-4-6-12)23-16(18(25)26)14(17(23)24)9-13-7-8-21-15(20)10-13;1-2/h2-8,10,14,16,19,22H,9,11H2,1H3,(H2,20,21)(H,25,26);1-2H3/t14-,16?,19?;/m1./s1
InChIKeyUWBRPMUCYNPWPR-GVQBTHDGSA-N
XLogP1.86
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane?
The IUPAC name of (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane (CID 144900022) is (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane.
What is the SMILES notation for (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane?
The canonical SMILES for (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane is CC.COC(NCc1ccccc1)N1C(=O)[C@H](Cc2ccnc(N)c2)C1C(=O)O.
What is the InChIKey of (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane?
The InChIKey is UWBRPMUCYNPWPR-GVQBTHDGSA-N. The full InChI is InChI=1S/C19H22N4O4.C2H6/c1-27-19(22-11-12-5-3-2-4-6-12)23-16(18(25)26)14(17(23)24)9-13-7-8-21-15(20)10-13;1-2/h2-8,10,14,16,19,22H,9,11H2,1H3,(H2,20,21)(H,25,26);1-2H3/t14-,16?,19?;/m1./s1.
What are the key properties of (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane?
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane has a molecular weight of 400.48 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane is sourced from PubChem (CID 144900022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).