4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid

C17H24N2O5 — CID 122079578

IUPAC4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CCc1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C17H24N2O5/c1-17(2,11-10-14(20)21)19-16(23)18-13-7-4-12(5-8-13)6-9-15(22)24-3/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)(H2,18,19,23)
InChIKeyGWBPWDBCRZZIHS-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.56
Rot. Bonds8

About 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122079578) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122079578
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CCc1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C17H24N2O5/c1-17(2,11-10-14(20)21)19-16(23)18-13-7-4-12(5-8-13)6-9-15(22)24-3/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)(H2,18,19,23)
InChIKeyGWBPWDBCRZZIHS-UHFFFAOYSA-N
XLogP2.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

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
4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122088062
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
CID 122078725
4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074383
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122094321
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122079578) is 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid is COC(=O)CCc1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is GWBPWDBCRZZIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,11-10-14(20)21)19-16(23)18-13-7-4-12(5-8-13)6-9-15(22)24-3/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)(H2,18,19,23).
What are the key properties of 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122079578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).