(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid

C19H27NO4 — CID 97324615

IUPAC(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
SMILESCc1cccc(C[C@@H](CNC(=O)CCC2CCOCC2)C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-14-3-2-4-16(11-14)12-17(19(22)23)13-20-18(21)6-5-15-7-9-24-10-8-15/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyJVQVXJHMKKKWAS-KRWDZBQOSA-N
MW333.43 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid

(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid (PubChem CID 97324615) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
PubChem CID97324615
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
SMILESCc1cccc(C[C@@H](CNC(=O)CCC2CCOCC2)C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-14-3-2-4-16(11-14)12-17(19(22)23)13-20-18(21)6-5-15-7-9-24-10-8-15/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyJVQVXJHMKKKWAS-KRWDZBQOSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
(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-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
CID 120526729
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
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
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid (CID 97324615) is (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid is Cc1cccc(C[C@@H](CNC(=O)CCC2CCOCC2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid?
The InChIKey is JVQVXJHMKKKWAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-3-2-4-16(11-14)12-17(19(22)23)13-20-18(21)6-5-15-7-9-24-10-8-15/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid?
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 97324615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).