ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H31NO4 — CID 69400252

IUPACethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-8-24-17(22)16(21-18(23)25-20(5,6)7)13-14-9-11-15(12-10-14)19(2,3)4/h9-12,16H,8,13H2,1-7H3,(H,21,23)
InChIKeyDBCNNVQROJCWML-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.98
Rot. Bonds5

About ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 69400252) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID69400252
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-8-24-17(22)16(21-18(23)25-20(5,6)7)13-14-9-11-15(12-10-14)19(2,3)4/h9-12,16H,8,13H2,1-7H3,(H,21,23)
InChIKeyDBCNNVQROJCWML-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
ethyl 3-[4-[(2-cyanoacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168523359
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 69400252) is ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DBCNNVQROJCWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-8-24-17(22)16(21-18(23)25-20(5,6)7)13-14-9-11-15(12-10-14)19(2,3)4/h9-12,16H,8,13H2,1-7H3,(H,21,23).
What are the key properties of ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 349.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 69400252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).