4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C16H24N2O5 — CID 122076618

IUPAC4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCOc1cc(NC(=O)NC(C)(C)CCC(=O)O)ccc1OC
InChIInChI=1S/C16H24N2O5/c1-5-23-13-10-11(6-7-12(13)22-4)17-15(21)18-16(2,3)9-8-14(19)20/h6-7,10H,5,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyNLMIUUODBDRWIH-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.86
Rot. Bonds8

About 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122076618) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122076618
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCOc1cc(NC(=O)NC(C)(C)CCC(=O)O)ccc1OC
InChIInChI=1S/C16H24N2O5/c1-5-23-13-10-11(6-7-12(13)22-4)17-15(21)18-16(2,3)9-8-14(19)20/h6-7,10H,5,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyNLMIUUODBDRWIH-UHFFFAOYSA-N
XLogP2.86
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078811
4-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122075180
4-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076240
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]-N,4-dimethylpentanamide
CID 74235615
4-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086111
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 122076618) is 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is CCOc1cc(NC(=O)NC(C)(C)CCC(=O)O)ccc1OC.
What is the InChIKey of 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is NLMIUUODBDRWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-23-13-10-11(6-7-12(13)22-4)17-15(21)18-16(2,3)9-8-14(19)20/h6-7,10H,5,8-9H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122076618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).