2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid

C19H27NO4 — CID 119243325

IUPAC2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCC2CCCCO2)C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-14-5-4-6-15(11-14)12-16(19(22)23)13-20-18(21)9-8-17-7-2-3-10-24-17/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyABXGTEZRUNHNQW-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.70
Rot. Bonds8

About 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid (PubChem CID 119243325) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
PubChem CID119243325
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCC2CCCCO2)C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-14-5-4-6-15(11-14)12-16(19(22)23)13-20-18(21)9-8-17-7-2-3-10-24-17/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyABXGTEZRUNHNQW-UHFFFAOYSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
CID 97324632
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
(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-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid
CID 107474137
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[[3-(furan-2-carbonylamino)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243012
(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125153012

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid (CID 119243325) is 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid is Cc1cccc(CC(CNC(=O)CCC2CCCCO2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid?
The InChIKey is ABXGTEZRUNHNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-5-4-6-15(11-14)12-16(19(22)23)13-20-18(21)9-8-17-7-2-3-10-24-17/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119243325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).