[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

C18H23N3O6S — CID 8629362

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H23N3O6S/c1-10-6-8-15(9-7-10)19-17(22)14(5)26-18(23)12(3)21-28(24,25)16-11(2)20-27-13(16)4/h6-9,12,14,21H,1-5H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyDCCROLYBFCFPNR-GXTWGEPZSA-N
MW409.46 g/mol
LogP1.84
Rot. Bonds7

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8629362) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8629362
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H23N3O6S/c1-10-6-8-15(9-7-10)19-17(22)14(5)26-18(23)12(3)21-28(24,25)16-11(2)20-27-13(16)4/h6-9,12,14,21H,1-5H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyDCCROLYBFCFPNR-GXTWGEPZSA-N
XLogP1.84
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629345
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629411
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737077
(2S)-N-[4-(cyclopropylcarbamoylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 37293945
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629301
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629309
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9239952
(2R)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 39995903
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-ethoxy-3-methoxyphenyl)propanamide
CID 8531006
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9042128
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110408001
(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
CID 119372302

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8629362) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is DCCROLYBFCFPNR-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-10-6-8-15(9-7-10)19-17(22)14(5)26-18(23)12(3)21-28(24,25)16-11(2)20-27-13(16)4/h6-9,12,14,21H,1-5H3,(H,19,22)/t12-,14+/m0/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate has a molecular weight of 409.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8629362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).