(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid

C18H20N2O5 — CID 125152186

IUPAC(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](Cc1ccccc1)C(=O)O)c1ncoc1[C@H]1CCCO1
InChIInChI=1S/C18H20N2O5/c21-17(15-16(25-11-20-15)14-7-4-8-24-14)19-10-13(18(22)23)9-12-5-2-1-3-6-12/h1-3,5-6,11,13-14H,4,7-10H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyNJAMIFKGEJMGAJ-UONOGXRCSA-N
MW344.37 g/mol
LogP2.20
Rot. Bonds7

About (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid

(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid (PubChem CID 125152186) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
PubChem CID125152186
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](Cc1ccccc1)C(=O)O)c1ncoc1[C@H]1CCCO1
InChIInChI=1S/C18H20N2O5/c21-17(15-16(25-11-20-15)14-7-4-8-24-14)19-10-13(18(22)23)9-12-5-2-1-3-6-12/h1-3,5-6,11,13-14H,4,7-10H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyNJAMIFKGEJMGAJ-UONOGXRCSA-N
XLogP2.20
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-benzyl-3-[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 119233820
3-[[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 125147615
N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 111386281
5-[(2R)-oxolan-2-yl]-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]-1,3-oxazole-4-carboxamide
CID 124737099
N-[(2-cyclobutyloxyphenyl)methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 71930731
2-methoxy-5-[[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 125153535
2-[[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245130
N-[[4-(dimethylamino)oxan-4-yl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 139001510
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
CID 75495605
2-benzyl-3-[(2-cyclobutyloxypyridine-4-carbonyl)amino]propanoic acid
CID 120525108
(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125119461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid (CID 125152186) is (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid is O=C(NC[C@H](Cc1ccccc1)C(=O)O)c1ncoc1[C@H]1CCCO1.
What is the InChIKey of (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
The InChIKey is NJAMIFKGEJMGAJ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-17(15-16(25-11-20-15)14-7-4-8-24-14)19-10-13(18(22)23)9-12-5-2-1-3-6-12/h1-3,5-6,11,13-14H,4,7-10H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125152186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).