2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C18H25NO3 — CID 119242901

IUPAC2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCC1(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)CCC1
InChIInChI=1S/C18H25NO3/c1-3-18(8-5-9-18)17(22)19-12-15(16(20)21)11-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyYBVBPYMPFYNBBK-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.93
Rot. Bonds7

About 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242901) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242901
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCC1(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)CCC1
InChIInChI=1S/C18H25NO3/c1-3-18(8-5-9-18)17(22)19-12-15(16(20)21)11-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyYBVBPYMPFYNBBK-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
CID 119242959
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 125154147
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119242901) is 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is CCC1(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)CCC1.
What is the InChIKey of 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is YBVBPYMPFYNBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-18(8-5-9-18)17(22)19-12-15(16(20)21)11-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).