methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate

C26H32N2O5 — CID 15946505

IUPACmethyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C2(O)C(=O)N(C(C)C)C2(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-17(2)28-24(31)26(32,25(28,3)4)20-14-12-19(13-15-20)22(29)27(5)21(23(30)33-6)16-18-10-8-7-9-11-18/h7-15,17,21,32H,16H2,1-6H3/t21-,26?/m0/s1
InChIKeyTXTJPNOEXLPPSQ-GVNKFJBHSA-N
MW452.55 g/mol
LogP2.76
Rot. Bonds7

About methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate (PubChem CID 15946505) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate
PubChem CID15946505
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namemethyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C2(O)C(=O)N(C(C)C)C2(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-17(2)28-24(31)26(32,25(28,3)4)20-14-12-19(13-15-20)22(29)27(5)21(23(30)33-6)16-18-10-8-7-9-11-18/h7-15,17,21,32H,16H2,1-6H3/t21-,26?/m0/s1
InChIKeyTXTJPNOEXLPPSQ-GVNKFJBHSA-N
XLogP2.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate
CID 11035133
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
CID 87696057
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate (CID 15946505) is methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C2(O)C(=O)N(C(C)C)C2(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is TXTJPNOEXLPPSQ-GVNKFJBHSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17(2)28-24(31)26(32,25(28,3)4)20-14-12-19(13-15-20)22(29)27(5)21(23(30)33-6)16-18-10-8-7-9-11-18/h7-15,17,21,32H,16H2,1-6H3/t21-,26?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 452.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(3-hydroxy-2,2-dimethyl-4-oxo-1-propan-2-ylazetidin-3-yl)benzoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 15946505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).