(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide

C24H31N3O5 — CID 72701162

IUPAC(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide
SMILESCOc1ccc(N[C@H](C(=O)NC(C)(C)C)[C@H]2[C@@H](OC)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)26-22(28)19(25-15-7-11-17(30-4)12-8-15)20-21(32-6)23(29)27(20)16-9-13-18(31-5)14-10-16/h7-14,19-21,25H,1-6H3,(H,26,28)/t19-,20-,21+/m0/s1
InChIKeySXWGRXKMXZCCKV-PCCBWWKXSA-N
MW441.53 g/mol
LogP2.83
Rot. Bonds8

About (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide

(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide (PubChem CID 72701162) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide
PubChem CID72701162
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide
SMILESCOc1ccc(N[C@H](C(=O)NC(C)(C)C)[C@H]2[C@@H](OC)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)26-22(28)19(25-15-7-11-17(30-4)12-8-15)20-21(32-6)23(29)27(20)16-9-13-18(31-5)14-10-16/h7-14,19-21,25H,1-6H3,(H,26,28)/t19-,20-,21+/m0/s1
InChIKeySXWGRXKMXZCCKV-PCCBWWKXSA-N
XLogP2.83
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 10042688
(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 102455605
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
4-(furan-2-yl)-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 73312428
(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile
CID 102308783
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
(2S)-N-tert-butyl-2-(4-methoxyphenoxy)propanamide
CID 925163
1-tert-butyl-3-(4-methoxyphenyl)urea
CID 6457975
N-tert-butyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6459120

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide?
The IUPAC name of (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide (CID 72701162) is (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide is COc1ccc(N[C@H](C(=O)NC(C)(C)C)[C@H]2[C@@H](OC)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide?
The InChIKey is SXWGRXKMXZCCKV-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)26-22(28)19(25-15-7-11-17(30-4)12-8-15)20-21(32-6)23(29)27(20)16-9-13-18(31-5)14-10-16/h7-14,19-21,25H,1-6H3,(H,26,28)/t19-,20-,21+/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide?
(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide is sourced from PubChem (CID 72701162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).