3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid

C22H29NO4 — CID 5197400

IUPAC3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-2-27-18-5-3-17(4-6-18)19(10-20(24)25)23-21(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,14-16,19H,2,7-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyDCHDTVPLHXJQSQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.93
Rot. Bonds7

About 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid

3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 5197400) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
PubChem CID5197400
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-2-27-18-5-3-17(4-6-18)19(10-20(24)25)23-21(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,14-16,19H,2,7-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyDCHDTVPLHXJQSQ-UHFFFAOYSA-N
XLogP3.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291562
(3R)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291560
(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7291554
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
CID 69109478
(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 738792

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid (CID 5197400) is 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is DCHDTVPLHXJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-27-18-5-3-17(4-6-18)19(10-20(24)25)23-21(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,14-16,19H,2,7-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 5197400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).