[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid

C19H28N2O7 — CID 70430826

IUPAC[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@](NC(=O)O)(C(C)(C)C)[C@H]2[C@@H](O)CO)c(OC)c1
InChIInChI=1S/C19H28N2O7/c1-18(2,3)19(20-17(25)26)15(13(23)10-22)21(16(19)24)9-11-6-7-12(27-4)8-14(11)28-5/h6-8,13,15,20,22-23H,9-10H2,1-5H3,(H,25,26)/t13-,15+,19-/m0/s1
InChIKeyXKRFSCVLWQGIKG-OHNRDTAOSA-N
MW396.44 g/mol
LogP0.82
Rot. Bonds7

About [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid

[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 70430826) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID70430826
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@](NC(=O)O)(C(C)(C)C)[C@H]2[C@@H](O)CO)c(OC)c1
InChIInChI=1S/C19H28N2O7/c1-18(2,3)19(20-17(25)26)15(13(23)10-22)21(16(19)24)9-11-6-7-12(27-4)8-14(11)28-5/h6-8,13,15,20,22-23H,9-10H2,1-5H3,(H,25,26)/t13-,15+,19-/m0/s1
InChIKeyXKRFSCVLWQGIKG-OHNRDTAOSA-N
XLogP0.82
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 57198271
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 54110712
3-[(2,4-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104666985
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 107845955
2-(2,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65032208
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 70430826) is [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@](NC(=O)O)(C(C)(C)C)[C@H]2[C@@H](O)CO)c(OC)c1.
What is the InChIKey of [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is XKRFSCVLWQGIKG-OHNRDTAOSA-N. The full InChI is InChI=1S/C19H28N2O7/c1-18(2,3)19(20-17(25)26)15(13(23)10-22)21(16(19)24)9-11-6-7-12(27-4)8-14(11)28-5/h6-8,13,15,20,22-23H,9-10H2,1-5H3,(H,25,26)/t13-,15+,19-/m0/s1.
What are the key properties of [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 396.44 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 70430826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).