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

C17H24N2O4 — CID 122094321

IUPAC4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(C2CCOC2)cc1
InChIInChI=1S/C17H24N2O4/c1-17(2,9-7-15(20)21)19-16(22)18-14-5-3-12(4-6-14)13-8-10-23-11-13/h3-6,13H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyHZEUEFIQBOSITA-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.96
Rot. Bonds6

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

4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122094321) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122094321
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(C2CCOC2)cc1
InChIInChI=1S/C17H24N2O4/c1-17(2,9-7-15(20)21)19-16(22)18-14-5-3-12(4-6-14)13-8-10-23-11-13/h3-6,13H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyHZEUEFIQBOSITA-UHFFFAOYSA-N
XLogP2.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid
CID 122085302
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122094327
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(oxolan-3-yl)phenyl]urea
CID 166236097
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086280
4-methyl-4-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoylamino]pentanoic acid
CID 122077598
4-[[3-fluoro-4-(morpholine-4-carbonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122090760

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid (CID 122094321) is 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc(C2CCOC2)cc1.
What is the InChIKey of 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is HZEUEFIQBOSITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,9-7-15(20)21)19-16(22)18-14-5-3-12(4-6-14)13-8-10-23-11-13/h3-6,13H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122094321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).