methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C16H23NO5 — CID 11266852

IUPACmethyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-12(11-9-7-6-8-10-11)16(4,20)13(18)21-5/h6-10,12,20H,1-5H3,(H,17,19)/t12-,16-/m1/s1
InChIKeyROQWEXIAGADABN-MLGOLLRUSA-N
MW309.36 g/mol
LogP2.18
Rot. Bonds4

About methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 11266852) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID11266852
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-12(11-9-7-6-8-10-11)16(4,20)13(18)21-5/h6-10,12,20H,1-5H3,(H,17,19)/t12-,16-/m1/s1
InChIKeyROQWEXIAGADABN-MLGOLLRUSA-N
XLogP2.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
CID 140557328
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 11266852) is methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)[C@](C)(O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is ROQWEXIAGADABN-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-12(11-9-7-6-8-10-11)16(4,20)13(18)21-5/h6-10,12,20H,1-5H3,(H,17,19)/t12-,16-/m1/s1.
What are the key properties of methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 309.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11266852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).