(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C18H21ClN2O4 — CID 2456379

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H21ClN2O4/c1-10(2)16(20-17(22)13-7-5-6-8-15(13)19)18(23)24-9-14-11(3)21-25-12(14)4/h5-8,10,16H,9H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyHZLCAGVHUNUDKB-INIZCTEOSA-N
MW364.83 g/mol
LogP3.44
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2456379) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID2456379
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H21ClN2O4/c1-10(2)16(20-17(22)13-7-5-6-8-15(13)19)18(23)24-9-14-11(3)21-25-12(14)4/h5-8,10,16H,9H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyHZLCAGVHUNUDKB-INIZCTEOSA-N
XLogP3.44
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2435653
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-benzamido-3-methylbutanoate
CID 2435899
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2481042
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681595
[1-[1-(2,4-Dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4781056
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16306830
Methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)acetate
CID 651066
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2098340
[2-(Benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2371617
[2-(Cyclopropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2371752
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2404496
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 2432722

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 2456379) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HZLCAGVHUNUDKB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-10(2)16(20-17(22)13-7-5-6-8-15(13)19)18(23)24-9-14-11(3)21-25-12(14)4/h5-8,10,16H,9H2,1-4H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 364.83 g/mol, XLogP of 3.44, 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-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2456379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).