2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid

C16H23NO5 — CID 53405903

IUPAC2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
SMILESCCOC(=O)NC(c1ccc(OC)cc1)C(C(=O)O)C(C)C
InChIInChI=1S/C16H23NO5/c1-5-22-16(20)17-14(13(10(2)3)15(18)19)11-6-8-12(21-4)9-7-11/h6-10,13-14H,5H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyMBOBAPDEUFSDCI-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.84
Rot. Bonds7

About 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid

2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid (PubChem CID 53405903) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
PubChem CID53405903
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
SMILESCCOC(=O)NC(c1ccc(OC)cc1)C(C(=O)O)C(C)C
InChIInChI=1S/C16H23NO5/c1-5-22-16(20)17-14(13(10(2)3)15(18)19)11-6-8-12(21-4)9-7-11/h6-10,13-14H,5H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyMBOBAPDEUFSDCI-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate
CID 4224876
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
CID 102251917
4-ethoxy-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 74613821
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863

Frequently Asked Questions

What is the IUPAC name of 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid (CID 53405903) is 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid is CCOC(=O)NC(c1ccc(OC)cc1)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is MBOBAPDEUFSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-22-16(20)17-14(13(10(2)3)15(18)19)11-6-8-12(21-4)9-7-11/h6-10,13-14H,5H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 53405903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).