(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate

C18H22N2O4 — CID 2435899

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate
SMILESCc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C18H22N2O4/c1-11(2)16(19-17(21)14-8-6-5-7-9-14)18(22)23-10-15-12(3)20-24-13(15)4/h5-9,11,16H,10H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyUOTMIQCNDYMIBR-INIZCTEOSA-N
MW330.38 g/mol
LogP2.79
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2435899) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate
PubChem CID2435899
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate
SMILESCc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C18H22N2O4/c1-11(2)16(19-17(21)14-8-6-5-7-9-14)18(22)23-10-15-12(3)20-24-13(15)4/h5-9,11,16H,10H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyUOTMIQCNDYMIBR-INIZCTEOSA-N
XLogP2.79
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2435653
[2-(4-Carbamoylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2570326
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681595
[2-(3-Methylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660567
(2-Benzamido-2-oxoethyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660698
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16306830
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476894
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-7-oxo-hept-2-enoate
CID 6476895
6-Carbamoyl-4-(2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-3-phenyl-propionylamino)-hex-2-enoic acid ethyl ester
CID 6477663
ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 15547373
6-Carbamoyl-4-[3-(4-fluoro-phenyl)-2-(methyl-{4-methyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-pentanoyl}-amino)-propionylamino]-hex-2-enoic acid ethyl ester
CID 15547374

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate (CID 2435899) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate is Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is UOTMIQCNDYMIBR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(2)16(19-17(21)14-8-6-5-7-9-14)18(22)23-10-15-12(3)20-24-13(15)4/h5-9,11,16H,10H2,1-4H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 330.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2435899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).