methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate

C23H33N3O6 — CID 101261722

IUPACmethyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O6/c1-13(25-22(30)32-23(4,5)6)20(28)26-15(3)17(16-11-9-8-10-12-16)18(26)19(27)24-14(2)21(29)31-7/h8-15,17-18H,1-7H3,(H,24,27)(H,25,30)/t13-,14-,15-,17+,18-/m0/s1
InChIKeyUBWYLZIHLYQVMY-YDRHNJASSA-N
MW447.53 g/mol
LogP1.96
Rot. Bonds6

About methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate

methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate (PubChem CID 101261722) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate
PubChem CID101261722
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Namemethyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O6/c1-13(25-22(30)32-23(4,5)6)20(28)26-15(3)17(16-11-9-8-10-12-16)18(26)19(27)24-14(2)21(29)31-7/h8-15,17-18H,1-7H3,(H,24,27)(H,25,30)/t13-,14-,15-,17+,18-/m0/s1
InChIKeyUBWYLZIHLYQVMY-YDRHNJASSA-N
XLogP1.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

benzyl (4S,5R)-5-methyl-3-[(2S)-2-[[(4S,5R)-5-methyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]propanoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101397321
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate
CID 101061388
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]propanoate
CID 102311879
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
CID 88562474
tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate
CID 11473295
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
tert-butyl N-[(2S)-1-oxo-1-[(5S)-2-oxo-5-phenylmorpholin-4-yl]propan-2-yl]carbamate
CID 67549916

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate (CID 101261722) is methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate?
The InChIKey is UBWYLZIHLYQVMY-YDRHNJASSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-13(25-22(30)32-23(4,5)6)20(28)26-15(3)17(16-11-9-8-10-12-16)18(26)19(27)24-14(2)21(29)31-7/h8-15,17-18H,1-7H3,(H,24,27)(H,25,30)/t13-,14-,15-,17+,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate?
methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate has a molecular weight of 447.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 101261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).