methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate

C21H20N2O4 — CID 42164387

IUPACmethyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2ccccc2)no1
InChIInChI=1S/C21H20N2O4/c1-26-21(25)18(13-16-10-6-3-7-11-16)22-20(24)19-14-17(23-27-19)12-15-8-4-2-5-9-15/h2-11,14,18H,12-13H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyXQZQMHVKJPFPHJ-SFHVURJKSA-N
MW364.40 g/mol
LogP2.78
Rot. Bonds7

About methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate (PubChem CID 42164387) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate
PubChem CID42164387
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2ccccc2)no1
InChIInChI=1S/C21H20N2O4/c1-26-21(25)18(13-16-10-6-3-7-11-16)22-20(24)19-14-17(23-27-19)12-15-8-4-2-5-9-15/h2-11,14,18H,12-13H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyXQZQMHVKJPFPHJ-SFHVURJKSA-N
XLogP2.78
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-phenyl-2-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119366892
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-phenylpropanoate
CID 51072879
methyl (2R)-2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-phenylpropanoate
CID 95394881
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate (CID 42164387) is methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2ccccc2)no1.
What is the InChIKey of methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is XQZQMHVKJPFPHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-21(25)18(13-16-10-6-3-7-11-16)22-20(24)19-14-17(23-27-19)12-15-8-4-2-5-9-15/h2-11,14,18H,12-13H2,1H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 364.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-benzyl-1,2-oxazole-5-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 42164387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).