3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H36N2O5 — CID 165343065

IUPAC3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1CN(CC)CC
InChIInChI=1S/C22H36N2O5/c1-7-12-28-19-11-10-16(13-17(19)15-24(8-2)9-3)14-18(20(25)26)23-21(27)29-22(4,5)6/h10-11,13,18H,7-9,12,14-15H2,1-6H3,(H,23,27)(H,25,26)
InChIKeyFIHOKEGOQJBOSE-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.84
Rot. Bonds11

About 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 165343065) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID165343065
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1CN(CC)CC
InChIInChI=1S/C22H36N2O5/c1-7-12-28-19-11-10-16(13-17(19)15-24(8-2)9-3)14-18(20(25)26)23-21(27)29-22(4,5)6/h10-11,13,18H,7-9,12,14-15H2,1-6H3,(H,23,27)(H,25,26)
InChIKeyFIHOKEGOQJBOSE-UHFFFAOYSA-N
XLogP3.84
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
(2R)-3-[4-(methoxymethoxy)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174196641
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880935
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71494617
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 165343065) is 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1CN(CC)CC.
What is the InChIKey of 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FIHOKEGOQJBOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-7-12-28-19-11-10-16(13-17(19)15-24(8-2)9-3)14-18(20(25)26)23-21(27)29-22(4,5)6/h10-11,13,18H,7-9,12,14-15H2,1-6H3,(H,23,27)(H,25,26).
What are the key properties of 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 408.54 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 165343065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).