4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C35H39N3O11 — CID 54005420

IUPAC4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCOc1ccc(C(O)C(=O)NC2CN(C(C(=O)O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C35H39N3O11/c1-35(2,3)49-34(46)37-26(32(42)43)17-18-47-24-15-11-23(12-16-24)29(39)30(40)36-27-19-38(31(27)41)28(33(44)45)22-9-13-25(14-10-22)48-20-21-7-5-4-6-8-21/h4-16,26-29,39H,17-20H2,1-3H3,(H,36,40)(H,37,46)(H,42,43)(H,44,45)
InChIKeyKONLPPZVDCDEFR-UHFFFAOYSA-N
MW677.71 g/mol
LogP3.20
Rot. Bonds15

About 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 54005420) has the molecular formula C35H39N3O11 and a molecular weight of 677.71 g/mol. Its IUPAC name is 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID54005420
Molecular FormulaC35H39N3O11
Molecular Weight677.71 g/mol
Exact Mass677.26
IUPAC Name4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCOc1ccc(C(O)C(=O)NC2CN(C(C(=O)O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C35H39N3O11/c1-35(2,3)49-34(46)37-26(32(42)43)17-18-47-24-15-11-23(12-16-24)29(39)30(40)36-27-19-38(31(27)41)28(33(44)45)22-9-13-25(14-10-22)48-20-21-7-5-4-6-8-21/h4-16,26-29,39H,17-20H2,1-3H3,(H,36,40)(H,37,46)(H,42,43)(H,44,45)
InChIKeyKONLPPZVDCDEFR-UHFFFAOYSA-N
XLogP3.20
TPSA201.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.71
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 86739640
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
CID 163032822
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate
CID 86737994
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 95370557

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 54005420) is 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CCOc1ccc(C(O)C(=O)NC2CN(C(C(=O)O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1)C(=O)O.
What is the InChIKey of 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is KONLPPZVDCDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O11/c1-35(2,3)49-34(46)37-26(32(42)43)17-18-47-24-15-11-23(12-16-24)29(39)30(40)36-27-19-38(31(27)41)28(33(44)45)22-9-13-25(14-10-22)48-20-21-7-5-4-6-8-21/h4-16,26-29,39H,17-20H2,1-3H3,(H,36,40)(H,37,46)(H,42,43)(H,44,45).
What are the key properties of 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 677.71 g/mol, XLogP of 3.20, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 54005420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).