methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H27NO5 — CID 58987495

IUPACmethyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCOc1cccc(C)c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-12-8-7-9-15(13(12)2)23-11-10-14(16(20)22-6)19-17(21)24-18(3,4)5/h7-9,14H,10-11H2,1-6H3,(H,19,21)/t14-/m0/s1
InChIKeyAWFNGPRRTCRAKM-AWEZNQCLSA-N
MW337.42 g/mol
LogP3.14
Rot. Bonds6

About methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58987495) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58987495
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namemethyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCOc1cccc(C)c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-12-8-7-9-15(13(12)2)23-11-10-14(16(20)22-6)19-17(21)24-18(3,4)5/h7-9,14H,10-11H2,1-6H3,(H,19,21)/t14-/m0/s1
InChIKeyAWFNGPRRTCRAKM-AWEZNQCLSA-N
XLogP3.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl 4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69304720
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
2-(cyclopropylamino)-4-(2,3-dimethylphenoxy)butanamide
CID 63039159
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58987495) is methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCOc1cccc(C)c1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is AWFNGPRRTCRAKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO5/c1-12-8-7-9-15(13(12)2)23-11-10-14(16(20)22-6)19-17(21)24-18(3,4)5/h7-9,14H,10-11H2,1-6H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 337.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58987495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).