ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate

C20H29NO6 — CID 54020369

IUPACethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C20H29NO6/c1-7-25-16(22)12-26-15-10-8-14(9-11-15)18(23)17(13(2)3)21-19(24)27-20(4,5)6/h8-11,13,17H,7,12H2,1-6H3,(H,21,24)/t17-/m0/s1
InChIKeyKYMSBVXQRHRYIJ-KRWDZBQOSA-N
MW379.45 g/mol
LogP3.36
Rot. Bonds8

About ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate

ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate (PubChem CID 54020369) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
PubChem CID54020369
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nameethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C20H29NO6/c1-7-25-16(22)12-26-15-10-8-14(9-11-15)18(23)17(13(2)3)21-19(24)27-20(4,5)6/h8-11,13,17H,7,12H2,1-6H3,(H,21,24)/t17-/m0/s1
InChIKeyKYMSBVXQRHRYIJ-KRWDZBQOSA-N
XLogP3.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid
CID 18393868
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691805
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
2-methylpropyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67248288
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate (CID 54020369) is ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate?
The InChIKey is KYMSBVXQRHRYIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29NO6/c1-7-25-16(22)12-26-15-10-8-14(9-11-15)18(23)17(13(2)3)21-19(24)27-20(4,5)6/h8-11,13,17H,7,12H2,1-6H3,(H,21,24)/t17-/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate?
ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate has a molecular weight of 379.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate is sourced from PubChem (CID 54020369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).