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

C18H25NO4 — CID 124693717

IUPAC(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)CC[C@@H]1CCCCO1
InChIInChI=1S/C18H25NO4/c1-13-6-2-3-8-15(13)16(12-18(21)22)19-17(20)10-9-14-7-4-5-11-23-14/h2-3,6,8,14,16H,4-5,7,9-12H2,1H3,(H,19,20)(H,21,22)/t14-,16+/m0/s1
InChIKeyXFRRXGVLSYQYOC-GOEBONIOSA-N
MW319.40 g/mol
LogP2.98
Rot. Bonds7

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

(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid (PubChem CID 124693717) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
PubChem CID124693717
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)CC[C@@H]1CCCCO1
InChIInChI=1S/C18H25NO4/c1-13-6-2-3-8-15(13)16(12-18(21)22)19-17(20)10-9-14-7-4-5-11-23-14/h2-3,6,8,14,16H,4-5,7,9-12H2,1H3,(H,19,20)(H,21,22)/t14-,16+/m0/s1
InChIKeyXFRRXGVLSYQYOC-GOEBONIOSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 125136898
4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201385
[1-(2-methylphenyl)-2-(oxan-2-yl)ethyl]hydrazine
CID 105267276
N-[(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-3-[(2R)-oxan-2-yl]propanamide
CID 97212156
N-(2-amino-1-naphthalen-2-ylethyl)-3-(oxan-2-yl)propanamide
CID 120567831
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(oxolan-2-yl)propanamide
CID 107861226
(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150
N,N'-dimethyl-1-(2-methylphenyl)-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62630443
3-[(2S)-oxolan-2-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 166301428
1-(2-methylphenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54940082

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid?
The IUPAC name of (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid (CID 124693717) is (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid?
The canonical SMILES for (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid is Cc1ccccc1[C@@H](CC(=O)O)NC(=O)CC[C@@H]1CCCCO1.
What is the InChIKey of (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid?
The InChIKey is XFRRXGVLSYQYOC-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-6-2-3-8-15(13)16(12-18(21)22)19-17(20)10-9-14-7-4-5-11-23-14/h2-3,6,8,14,16H,4-5,7,9-12H2,1H3,(H,19,20)(H,21,22)/t14-,16+/m0/s1.
What are the key properties of (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid?
(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 124693717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).