2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid

C22H27ClN2O5 — CID 58789233

IUPAC2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid
SMILESCCOc1cccc(C(Nc2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)C(=O)O)c1
InChIInChI=1S/C22H27ClN2O5/c1-5-29-17-8-6-7-14(11-17)19(20(26)27)25-16-10-9-15(18(23)12-16)13-24-21(28)30-22(2,3)4/h6-12,19,25H,5,13H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyDGFNPZPUTBSLJL-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.00
Rot. Bonds8

About 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid

2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid (PubChem CID 58789233) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid
PubChem CID58789233
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid
SMILESCCOc1cccc(C(Nc2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)C(=O)O)c1
InChIInChI=1S/C22H27ClN2O5/c1-5-29-17-8-6-7-14(11-17)19(20(26)27)25-16-10-9-15(18(23)12-16)13-24-21(28)30-22(2,3)4/h6-12,19,25H,5,13H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyDGFNPZPUTBSLJL-UHFFFAOYSA-N
XLogP5.00
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethoxyanilino)-2-phenylacetic acid
CID 103245685
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87445970
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
2-(3-ethoxyphenyl)-2-(3-methoxypropylamino)acetic acid
CID 84747614
tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate
CID 70981207
methyl 2-(3-ethoxyphenyl)-2-(methylamino)acetate
CID 60873905
(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 156758993
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87472149

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid?
The IUPAC name of 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid (CID 58789233) is 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid?
The canonical SMILES for 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid is CCOc1cccc(C(Nc2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)C(=O)O)c1.
What is the InChIKey of 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid?
The InChIKey is DGFNPZPUTBSLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-5-29-17-8-6-7-14(11-17)19(20(26)27)25-16-10-9-15(18(23)12-16)13-24-21(28)30-22(2,3)4/h6-12,19,25H,5,13H2,1-4H3,(H,24,28)(H,26,27).
What are the key properties of 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid?
2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid has a molecular weight of 434.92 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid is sourced from PubChem (CID 58789233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).