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

C20H27N3O6 — CID 57198271

IUPAC[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@](NC(=O)O)(C(C)(C)C)[C@@H]2C=CC(N)=O)c(OC)c1
InChIInChI=1S/C20H27N3O6/c1-19(2,3)20(22-18(26)27)15(8-9-16(21)24)23(17(20)25)11-12-6-7-13(28-4)10-14(12)29-5/h6-10,15,22H,11H2,1-5H3,(H2,21,24)(H,26,27)/t15-,20+/m0/s1
InChIKeyUJHOEJHUXFKVIB-MGPUTAFESA-N
MW405.45 g/mol
LogP1.51
Rot. Bonds7

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

[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 57198271) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID57198271
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@](NC(=O)O)(C(C)(C)C)[C@@H]2C=CC(N)=O)c(OC)c1
InChIInChI=1S/C20H27N3O6/c1-19(2,3)20(22-18(26)27)15(8-9-16(21)24)23(17(20)25)11-12-6-7-13(28-4)10-14(12)29-5/h6-10,15,22H,11H2,1-5H3,(H2,21,24)(H,26,27)/t15-,20+/m0/s1
InChIKeyUJHOEJHUXFKVIB-MGPUTAFESA-N
XLogP1.51
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 70430826
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpropanamide
CID 120587952
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710
N-carbamoyl-2-[(2,4-dimethoxyphenyl)methylamino]acetamide
CID 60977202
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
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
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(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) is [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-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]2C=CC(N)=O)c(OC)c1.
What is the InChIKey of [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is UJHOEJHUXFKVIB-MGPUTAFESA-N. The full InChI is InChI=1S/C20H27N3O6/c1-19(2,3)20(22-18(26)27)15(8-9-16(21)24)23(17(20)25)11-12-6-7-13(28-4)10-14(12)29-5/h6-10,15,22H,11H2,1-5H3,(H2,21,24)(H,26,27)/t15-,20+/m0/s1.
What are the key properties of [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 405.45 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 57198271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).