tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate

C22H29NO6S — CID 71652385

IUPACtert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
SMILESCC(C)ON(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H29NO6S/c1-17(2)29-23(15-21(24)28-22(3,4)5)30(25,26)20-13-11-19(12-14-20)27-16-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3
InChIKeyMMVIJZYWTHPMCE-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.94
Rot. Bonds9

About tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate

tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate (PubChem CID 71652385) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
PubChem CID71652385
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
SMILESCC(C)ON(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H29NO6S/c1-17(2)29-23(15-21(24)28-22(3,4)5)30(25,26)20-13-11-19(12-14-20)27-16-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3
InChIKeyMMVIJZYWTHPMCE-UHFFFAOYSA-N
XLogP3.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
CID 67155211
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 70063539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate?
The IUPAC name of tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate (CID 71652385) is tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate is CC(C)ON(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate?
The InChIKey is MMVIJZYWTHPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-17(2)29-23(15-21(24)28-22(3,4)5)30(25,26)20-13-11-19(12-14-20)27-16-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate?
tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate has a molecular weight of 435.54 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate is sourced from PubChem (CID 71652385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).