2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C17H23NO4 — CID 119243030

IUPAC2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)COCC2CC2)C(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-12-3-2-4-14(7-12)8-15(17(20)21)9-18-16(19)11-22-10-13-5-6-13/h2-4,7,13,15H,5-6,8-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyPLRHKZJMMHSCNW-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.78
Rot. Bonds9

About 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243030) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243030
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)COCC2CC2)C(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-12-3-2-4-14(7-12)8-15(17(20)21)9-18-16(19)11-22-10-13-5-6-13/h2-4,7,13,15H,5-6,8-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyPLRHKZJMMHSCNW-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
CID 120526729
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
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
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156
2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 119243008
N-(2-benzyl-3-methylbutyl)-2-(cyclopropylmethoxy)acetamide
CID 119045232

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243030) is 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)COCC2CC2)C(=O)O)c1.
What is the InChIKey of 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is PLRHKZJMMHSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-3-2-4-14(7-12)8-15(17(20)21)9-18-16(19)11-22-10-13-5-6-13/h2-4,7,13,15H,5-6,8-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).