tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

C32H37N3O6S — CID 70948153

IUPACtert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)NNC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C32H37N3O6S/c1-30(2,3)41-29(38)35-31(4,5)40-21-32(35,6)28(37)34-33-27(36)23-15-17-25(18-16-23)42-26-14-10-13-24(19-26)39-20-22-11-8-7-9-12-22/h7-19H,20-21H2,1-6H3,(H,33,36)(H,34,37)
InChIKeyFOVFIDGJFCGRPK-UHFFFAOYSA-N
MW591.73 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70948153) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
PubChem CID70948153
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Nametert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)NNC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C32H37N3O6S/c1-30(2,3)41-29(38)35-31(4,5)40-21-32(35,6)28(37)34-33-27(36)23-15-17-25(18-16-23)42-26-14-10-13-24(19-26)39-20-22-11-8-7-9-12-22/h7-19H,20-21H2,1-6H3,(H,33,36)(H,34,37)
InChIKeyFOVFIDGJFCGRPK-UHFFFAOYSA-N
XLogP5.94
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59780398
tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 59384294
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 58014084
tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 72529202
tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 143621996
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 143621903
2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 157207650
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (CID 70948153) is tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)NNC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is FOVFIDGJFCGRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-30(2,3)41-29(38)35-31(4,5)40-21-32(35,6)28(37)34-33-27(36)23-15-17-25(18-16-23)42-26-14-10-13-24(19-26)39-20-22-11-8-7-9-12-22/h7-19H,20-21H2,1-6H3,(H,33,36)(H,34,37).
What are the key properties of tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70948153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).