3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

C18H25NO5 — CID 3621497

IUPAC3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-23-15-9-8-13(10-16(15)24-2)14(11-17(20)21)19-18(22)12-6-4-3-5-7-12/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyXDDHPGZIGJSFEG-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.92
Rot. Bonds7

About 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 3621497) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID3621497
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-23-15-9-8-13(10-16(15)24-2)14(11-17(20)21)19-18(22)12-6-4-3-5-7-12/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyXDDHPGZIGJSFEG-UHFFFAOYSA-N
XLogP2.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
CID 120512446
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
N-[1-(4-methoxyphenyl)propyl]cyclohexanecarboxamide
CID 18115473
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
1-benzyl-N-[1-(3,4-dimethoxyphenyl)propyl]piperidine-4-carboxamide
CID 46766819
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (CID 3621497) is 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1OC.
What is the InChIKey of 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is XDDHPGZIGJSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-23-15-9-8-13(10-16(15)24-2)14(11-17(20)21)19-18(22)12-6-4-3-5-7-12/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 3621497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).