4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid

C27H32N2O4 — CID 142708185

IUPAC4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
SMILESO=C(NCC[C@@H](Oc1ccc(C(=O)O)cc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O4/c30-25(31)22-6-8-23(9-7-22)33-24(21-4-2-1-3-5-21)10-11-28-26(32)29-27-15-18-12-19(16-27)14-20(13-18)17-27/h1-9,18-20,24H,10-17H2,(H,30,31)(H2,28,29,32)/t18?,19?,20?,24-,27?/m1/s1
InChIKeyPPEKFQIABNHGCY-WMHJFFNYSA-N
MW448.56 g/mol
LogP5.16
Rot. Bonds8

About 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid

4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid (PubChem CID 142708185) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
PubChem CID142708185
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
SMILESO=C(NCC[C@@H](Oc1ccc(C(=O)O)cc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O4/c30-25(31)22-6-8-23(9-7-22)33-24(21-4-2-1-3-5-21)10-11-28-26(32)29-27-15-18-12-19(16-27)14-20(13-18)17-27/h1-9,18-20,24H,10-17H2,(H,30,31)(H2,28,29,32)/t18?,19?,20?,24-,27?/m1/s1
InChIKeyPPEKFQIABNHGCY-WMHJFFNYSA-N
XLogP5.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708155
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
CID 57343987
1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
CID 142708197
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
(2S)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40579727
(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
4-(3-chloro-1-phenylpropoxy)benzoyl chloride
CID 18677834
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753901
3-(1-adamantylcarbamoylamino)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009311
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
The IUPAC name of 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid (CID 142708185) is 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid.
What is the SMILES notation for 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
The canonical SMILES for 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid is O=C(NCC[C@@H](Oc1ccc(C(=O)O)cc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
The InChIKey is PPEKFQIABNHGCY-WMHJFFNYSA-N. The full InChI is InChI=1S/C27H32N2O4/c30-25(31)22-6-8-23(9-7-22)33-24(21-4-2-1-3-5-21)10-11-28-26(32)29-27-15-18-12-19(16-27)14-20(13-18)17-27/h1-9,18-20,24H,10-17H2,(H,30,31)(H2,28,29,32)/t18?,19?,20?,24-,27?/m1/s1.
What are the key properties of 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid is sourced from PubChem (CID 142708185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).