methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H28ClNO5 — CID 171746547

IUPACmethyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Cl)ccc1OCC1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO5/c1-20(2,3)27-19(24)22-16(18(23)25-4)11-14-10-15(21)8-9-17(14)26-12-13-6-5-7-13/h8-10,13,16H,5-7,11-12H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyKFESLDXYEJEIMR-INIZCTEOSA-N
MW397.90 g/mol
LogP4.13
Rot. Bonds7

About methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171746547) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID171746547
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Namemethyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Cl)ccc1OCC1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO5/c1-20(2,3)27-19(24)22-16(18(23)25-4)11-14-10-15(21)8-9-17(14)26-12-13-6-5-7-13/h8-10,13,16H,5-7,11-12H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyKFESLDXYEJEIMR-INIZCTEOSA-N
XLogP4.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
1-[5-chloro-2-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 117354157
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
methyl (2R)-2-(cyclopentyloxycarbonylamino)-3-(2,4-dichlorophenyl)propanoate
CID 70875789
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
CID 177027688

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171746547) is methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cc(Cl)ccc1OCC1CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KFESLDXYEJEIMR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-20(2,3)27-19(24)22-16(18(23)25-4)11-14-10-15(21)8-9-17(14)26-12-13-6-5-7-13/h8-10,13,16H,5-7,11-12H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 397.90 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171746547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).