4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid

C14H20N2O4 — CID 80541759

IUPAC4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
SMILESCOCc1cccc(NC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-10(13(17)18)6-7-15-14(19)16-12-5-3-4-11(8-12)9-20-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRFYTUUJIFTYXNO-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.07
Rot. Bonds7

About 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid

4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid (PubChem CID 80541759) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
PubChem CID80541759
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
SMILESCOCc1cccc(NC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-10(13(17)18)6-7-15-14(19)16-12-5-3-4-11(8-12)9-20-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRFYTUUJIFTYXNO-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
1-[3-(ethoxymethyl)phenyl]-3-(3-hydroxybutyl)urea
CID 111336928
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
1-(1-hydroxy-4-methylpentan-2-yl)-3-[3-(methoxymethyl)phenyl]urea
CID 111113064
2-[1-[[3-(methoxymethyl)phenyl]carbamoylamino]cyclobutyl]acetic acid
CID 79842234
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949
2-cyclopropyl-2-[[3-(methoxymethyl)phenyl]carbamoylamino]acetic acid
CID 62709870
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[3-(methoxymethyl)phenyl]urea
CID 111453013
1-[3-(methoxymethyl)phenyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 75502062

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid (CID 80541759) is 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid is COCc1cccc(NC(=O)NCCC(C)C(=O)O)c1.
What is the InChIKey of 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid?
The InChIKey is RFYTUUJIFTYXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(13(17)18)6-7-15-14(19)16-12-5-3-4-11(8-12)9-20-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid?
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).