tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C26H34ClNO5 — CID 6735160

IUPACtert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCCc1ccc(Cl)cc1
InChIInChI=1S/C26H34ClNO5/c1-25(2,3)32-21-13-9-19(10-14-21)17-22(23(29)33-26(4,5)6)28-24(30)31-16-15-18-7-11-20(27)12-8-18/h7-14,22H,15-17H2,1-6H3,(H,28,30)
InChIKeyGEUUZWYBIYWIEC-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.74
Rot. Bonds8

About tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 6735160) has the molecular formula C26H34ClNO5 and a molecular weight of 476.01 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID6735160
Molecular FormulaC26H34ClNO5
Molecular Weight476.01 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCCc1ccc(Cl)cc1
InChIInChI=1S/C26H34ClNO5/c1-25(2,3)32-21-13-9-19(10-14-21)17-22(23(29)33-26(4,5)6)28-24(30)31-16-15-18-7-11-20(27)12-8-18/h7-14,22H,15-17H2,1-6H3,(H,28,30)
InChIKeyGEUUZWYBIYWIEC-UHFFFAOYSA-N
XLogP5.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 158035062
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid
CID 168878134
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 6735160) is tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is GEUUZWYBIYWIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO5/c1-25(2,3)32-21-13-9-19(10-14-21)17-22(23(29)33-26(4,5)6)28-24(30)31-16-15-18-7-11-20(27)12-8-18/h7-14,22H,15-17H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 476.01 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 6735160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).