(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

C24H37NO5 — CID 69418224

IUPAC(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCO[C@H](Cc1ccc(OC(C)C(=O)NC2CCC(C(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C24H37NO5/c1-6-29-21(23(27)28)15-17-7-13-20(14-8-17)30-16(2)22(26)25-19-11-9-18(10-12-19)24(3,4)5/h7-8,13-14,16,18-19,21H,6,9-12,15H2,1-5H3,(H,25,26)(H,27,28)/t16?,18?,19?,21-/m1/s1
InChIKeyWQYWITFZOHJELV-JIRIMCGESA-N
MW419.56 g/mol
LogP4.21
Rot. Bonds9

About (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (PubChem CID 69418224) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
PubChem CID69418224
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCO[C@H](Cc1ccc(OC(C)C(=O)NC2CCC(C(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C24H37NO5/c1-6-29-21(23(27)28)15-17-7-13-20(14-8-17)30-16(2)22(26)25-19-11-9-18(10-12-19)24(3,4)5/h7-8,13-14,16,18-19,21H,6,9-12,15H2,1-5H3,(H,25,26)(H,27,28)/t16?,18?,19?,21-/m1/s1
InChIKeyWQYWITFZOHJELV-JIRIMCGESA-N
XLogP4.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid with MolForge

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Related Compounds

N-cyclopropyl-2-(4-ethylphenoxy)propanamide
CID 60625156
(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
CID 10048817
(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 10366032
N-cyclopropyl-2-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276998
2-[4-(3-aminobutyl)phenoxy]-N-cyclopropylpropanamide
CID 43116380
N-cyclopentyl-2-[4-(2-hydroxypropyl)phenoxy]propanamide
CID 115495986
(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid
CID 58646582
(2R)-N-cyclopropyl-2-(4-methoxyphenoxy)propanamide
CID 7865701
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-[4-[2-[cyclohexylcarbamoyl-[2-(3,3-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232238
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506
3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233562

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (CID 69418224) is (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is CCO[C@H](Cc1ccc(OC(C)C(=O)NC2CCC(C(C)(C)C)CC2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The InChIKey is WQYWITFZOHJELV-JIRIMCGESA-N. The full InChI is InChI=1S/C24H37NO5/c1-6-29-21(23(27)28)15-17-7-13-20(14-8-17)30-16(2)22(26)25-19-11-9-18(10-12-19)24(3,4)5/h7-8,13-14,16,18-19,21H,6,9-12,15H2,1-5H3,(H,25,26)(H,27,28)/t16?,18?,19?,21-/m1/s1.
What are the key properties of (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid has a molecular weight of 419.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 69418224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).