(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate

C22H28NO4- — CID 7291562

IUPAC(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc([C@H](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)/p-1/t14?,15?,16?,19-,22?/m0/s1
InChIKeyDCHDTVPLHXJQSQ-NAVXVDNBSA-M
MW370.47 g/mol
LogP2.60
Rot. Bonds7

About (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate

(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate (PubChem CID 7291562) has the molecular formula C22H28NO4- and a molecular weight of 370.47 g/mol. Its IUPAC name is (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
PubChem CID7291562
Molecular FormulaC22H28NO4-
Molecular Weight370.47 g/mol
Exact Mass370.20
IUPAC Name(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc([C@H](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)/p-1/t14?,15?,16?,19-,22?/m0/s1
InChIKeyDCHDTVPLHXJQSQ-NAVXVDNBSA-M
XLogP2.60
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291560
3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7291554
(3R)-3-acetamido-3-(4-ethoxyphenyl)propanoate
CID 6921315
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
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
(3S)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 6925782
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
CID 69109478
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate?
The IUPAC name of (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate (CID 7291562) is (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate is CCOc1ccc([C@H](CC(=O)[O-])NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate?
The InChIKey is DCHDTVPLHXJQSQ-NAVXVDNBSA-M. 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)/p-1/t14?,15?,16?,19-,22?/m0/s1.
What are the key properties of (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate?
(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate has a molecular weight of 370.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 7291562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).