methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate

C17H25NO5 — CID 69349416

IUPACmethyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](COCC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-17(2,3)12-22-11-14(15(19)21-4)18-16(20)23-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyLBLHYNMPRKPLHC-AWEZNQCLSA-N
MW323.39 g/mol
LogP2.52
Rot. Bonds7

About methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 69349416) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID69349416
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](COCC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-17(2,3)12-22-11-14(15(19)21-4)18-16(20)23-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyLBLHYNMPRKPLHC-AWEZNQCLSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate 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

3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 146471668
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
methyl 3-[benzyl(dimethyl)silyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 69475126
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate (CID 69349416) is methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](COCC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LBLHYNMPRKPLHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)12-22-11-14(15(19)21-4)18-16(20)23-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 323.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 69349416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).