4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid

C17H24N2O5 — CID 122085302

IUPAC4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C17H24N2O5/c1-17(2,9-7-15(20)21)19-16(22)18-12-3-5-13(6-4-12)24-14-8-10-23-11-14/h3-6,14H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyACMOZLLSJKVIIF-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.62
Rot. Bonds7

About 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122085302) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid
PubChem CID122085302
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C17H24N2O5/c1-17(2,9-7-15(20)21)19-16(22)18-12-3-5-13(6-4-12)24-14-8-10-23-11-14/h3-6,14H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyACMOZLLSJKVIIF-UHFFFAOYSA-N
XLogP2.62
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122094321
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
1-(4-cyclopentyloxyphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894513
2-amino-N-[4-(oxolan-3-yloxy)phenyl]-2-phenylpropanamide;hydrochloride
CID 120593039
1-[4-(oxolan-3-yloxy)phenyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 126776533
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-3-yloxy)phenyl]oxolane-2-carboxamide
CID 120794518
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-3-yloxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120794517
2-(cyclopropylmethylamino)-N-[4-(oxolan-3-yloxy)phenyl]acetamide;hydrochloride
CID 119798675
2-amino-3-methoxy-N-[4-(oxolan-3-yloxy)phenyl]propanamide;hydrochloride
CID 120990540

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid (CID 122085302) is 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc(OC2CCOC2)cc1.
What is the InChIKey of 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is ACMOZLLSJKVIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,9-7-15(20)21)19-16(22)18-12-3-5-13(6-4-12)24-14-8-10-23-11-14/h3-6,14H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122085302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).