(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C21H20ClN3O6S — CID 55941573

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C21H20ClN3O6S/c1-11(2)18(24-19(26)13-6-7-14(22)16(9-13)25(28)29)21(27)30-10-15-12(3)31-20(23-15)17-5-4-8-32-17/h4-9,11,18H,10H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyGCDCUPUSLYZQLB-SFHVURJKSA-N
MW477.93 g/mol
LogP4.77
Rot. Bonds8

About (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55941573) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55941573
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C21H20ClN3O6S/c1-11(2)18(24-19(26)13-6-7-14(22)16(9-13)25(28)29)21(27)30-10-15-12(3)31-20(23-15)17-5-4-8-32-17/h4-9,11,18H,10H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyGCDCUPUSLYZQLB-SFHVURJKSA-N
XLogP4.77
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 51929996
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306833
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2R)-2-benzamido-3-hydroxypropanoate
CID 51966261
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55354866
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16962082
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928346
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
CID 24618782

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55941573) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is Cc1oc(-c2cccs2)nc1COC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is GCDCUPUSLYZQLB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-11(2)18(24-19(26)13-6-7-14(22)16(9-13)25(28)29)21(27)30-10-15-12(3)31-20(23-15)17-5-4-8-32-17/h4-9,11,18H,10H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 477.93 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55941573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).