5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid

C18H22N2O5 — CID 91758148

IUPAC5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11-14(16(21)22)20-15(24-11)13(10-12-8-6-5-7-9-12)19-17(23)25-18(2,3)4/h5-9,13H,10H2,1-4H3,(H,19,23)(H,21,22)/t13-/m0/s1
InChIKeyRWJKXZBZQFDKFQ-ZDUSSCGKSA-N
MW346.38 g/mol
LogP3.49
Rot. Bonds5

About 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid

5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 91758148) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID91758148
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11-14(16(21)22)20-15(24-11)13(10-12-8-6-5-7-9-12)19-17(23)25-18(2,3)4/h5-9,13H,10H2,1-4H3,(H,19,23)(H,21,22)/t13-/m0/s1
InChIKeyRWJKXZBZQFDKFQ-ZDUSSCGKSA-N
XLogP3.49
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
CID 101190216
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
CID 947210
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3847468
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
CID 91758250
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 51357627

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid (CID 91758148) is 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid is Cc1oc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is RWJKXZBZQFDKFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-14(16(21)22)20-15(24-11)13(10-12-8-6-5-7-9-12)19-17(23)25-18(2,3)4/h5-9,13H,10H2,1-4H3,(H,19,23)(H,21,22)/t13-/m0/s1.
What are the key properties of 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid?
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 91758148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).