methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate

C16H21NO3 — CID 100676193

IUPACmethyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate
SMILESCOC(=O)[C@](C)(CNC(=O)[C@H]1C[C@@H]1C)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-11-9-13(11)14(18)17-10-16(2,15(19)20-3)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,18)/t11-,13-,16+/m0/s1
InChIKeyALOWKLDTEOHDCN-DETPVDSQSA-N
MW275.35 g/mol
LogP1.89
Rot. Bonds5

About methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate

methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate (PubChem CID 100676193) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate
PubChem CID100676193
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate
SMILESCOC(=O)[C@](C)(CNC(=O)[C@H]1C[C@@H]1C)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-11-9-13(11)14(18)17-10-16(2,15(19)20-3)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,18)/t11-,13-,16+/m0/s1
InChIKeyALOWKLDTEOHDCN-DETPVDSQSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-phenylbutanoate
CID 562613
N-(1-bromo-2-phenylpropan-2-yl)-2-methylcyclopropane-1-carboxamide
CID 105059964
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
3-[[2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700737
3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
methyl (2R)-2-methyl-2-phenyl-3-(pyridine-3-carbonylamino)propanoate
CID 99826011
N-(2-amino-2-methylpropyl)-2-methylcyclopropane-1-carboxamide
CID 81483791
2-methyl-2-phenyl-3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 120701287
2-hydroxy-2-methyl-3-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 66172151
methyl 2-methyl-2-phenyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonylamino)propanoate
CID 146092059
2-methyl-N-phenacylcyclopropane-1-carboxamide
CID 64991605
N-(2-hydroxy-2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 79039782

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate (CID 100676193) is methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate is COC(=O)[C@](C)(CNC(=O)[C@H]1C[C@@H]1C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate?
The InChIKey is ALOWKLDTEOHDCN-DETPVDSQSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-9-13(11)14(18)17-10-16(2,15(19)20-3)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,18)/t11-,13-,16+/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate?
methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate has a molecular weight of 275.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 100676193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).