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

C15H22N2O4 — CID 65220954

IUPAC2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCOCc1cccc(NC(=O)NCC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)8-16-15(20)17-12-6-4-5-11(7-12)9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKXNVURBKKJWQJL-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.31
Rot. Bonds7

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

2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65220954) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65220954
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCOCc1cccc(NC(=O)NCC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)8-16-15(20)17-12-6-4-5-11(7-12)9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKXNVURBKKJWQJL-UHFFFAOYSA-N
XLogP2.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65223578
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219781
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[3-(methoxymethyl)phenyl]urea
CID 111453013
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949
2-cyclopropyl-2-[[3-(methoxymethyl)phenyl]carbamoylamino]acetic acid
CID 62709870
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
3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid
CID 79392392

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid (CID 65220954) is 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid is COCc1cccc(NC(=O)NCC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is KXNVURBKKJWQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)8-16-15(20)17-12-6-4-5-11(7-12)9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid?
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).