3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid

C15H22N2O4 — CID 122084828

IUPAC3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccccc1OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-12-8-6-5-7-11(12)16-14(20)17(4)10-9-13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyKDKMWESYKAPZEZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.80
Rot. Bonds5

About 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid

3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122084828) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid
PubChem CID122084828
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccccc1OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-12-8-6-5-7-11(12)16-14(20)17(4)10-9-13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyKDKMWESYKAPZEZ-UHFFFAOYSA-N
XLogP2.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid
CID 122088326
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61182598
1-(2-hydroxyethyl)-1-methyl-3-[2-(2-phenylethoxy)phenyl]urea
CID 111431297
N-(2,6-dimethylphenyl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]acetamide
CID 55698968
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
1-(2-hydroxyethyl)-1-methyl-3-[2-(4-methylphenoxy)phenyl]urea
CID 111105100
1-butyl-1-methyl-3-(2-propan-2-yloxyphenyl)urea
CID 108990816
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61181189
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid
CID 119362237

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid (CID 122084828) is 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccccc1OC(C)(C)C.
What is the InChIKey of 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is KDKMWESYKAPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-12-8-6-5-7-11(12)16-14(20)17(4)10-9-13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122084828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).