3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid

C23H32N2O6S — CID 87389879

IUPAC3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N(C(C(=O)O)C(C)(C)C)[C@@H]1CCC(=O)Sc1ccccc1
InChIInChI=1S/C23H32N2O6S/c1-22(2,3)18(20(28)29)25-15(12-13-16(26)32-14-10-8-7-9-11-14)17(19(25)27)24-21(30)31-23(4,5)6/h7-11,15,17-18H,12-13H2,1-6H3,(H,24,30)(H,28,29)/t15-,17+,18?/m1/s1
InChIKeyGCBUYNZKCPVLGB-OEQNEYKNSA-N
MW464.58 g/mol
LogP3.69
Rot. Bonds7

About 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid

3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid (PubChem CID 87389879) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid
PubChem CID87389879
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Name3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N(C(C(=O)O)C(C)(C)C)[C@@H]1CCC(=O)Sc1ccccc1
InChIInChI=1S/C23H32N2O6S/c1-22(2,3)18(20(28)29)25-15(12-13-16(26)32-14-10-8-7-9-11-14)17(19(25)27)24-21(30)31-23(4,5)6/h7-11,15,17-18H,12-13H2,1-6H3,(H,24,30)(H,28,29)/t15-,17+,18?/m1/s1
InChIKeyGCBUYNZKCPVLGB-OEQNEYKNSA-N
XLogP3.69
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
CID 143957858
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
CID 131076113
tert-butyl N-[(3S,4S)-2-oxo-1-(2-phenylethyl)-4-propan-2-ylpyrrolidin-3-yl]carbamate
CID 67308091
tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
CID 18762932
methyl N-[2-ethyl-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]carbamate
CID 6712466
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
CID 59863962
tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 86604637

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid (CID 87389879) is 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid is CC(C)(C)OC(=O)N[C@@H]1C(=O)N(C(C(=O)O)C(C)(C)C)[C@@H]1CCC(=O)Sc1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid?
The InChIKey is GCBUYNZKCPVLGB-OEQNEYKNSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-22(2,3)18(20(28)29)25-15(12-13-16(26)32-14-10-8-7-9-11-14)17(19(25)27)24-21(30)31-23(4,5)6/h7-11,15,17-18H,12-13H2,1-6H3,(H,24,30)(H,28,29)/t15-,17+,18?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid?
3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid has a molecular weight of 464.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid is sourced from PubChem (CID 87389879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).