tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate

C20H25N3O4S — CID 56975903

IUPACtert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(N(S)C(N)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)22-12-15-11-16(23(28)18(21)24)9-10-17(15)26-13-14-7-5-4-6-8-14/h4-11,28H,12-13H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyCOJZTGDKFJOQDR-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate

tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate (PubChem CID 56975903) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate
PubChem CID56975903
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nametert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(N(S)C(N)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)22-12-15-11-16(23(28)18(21)24)9-10-17(15)26-13-14-7-5-4-6-8-14/h4-11,28H,12-13H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyCOJZTGDKFJOQDR-UHFFFAOYSA-N
XLogP4.02
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine
CID 143134687
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate (CID 56975903) is tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(N(S)C(N)=O)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate?
The InChIKey is COJZTGDKFJOQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)22-12-15-11-16(23(28)18(21)24)9-10-17(15)26-13-14-7-5-4-6-8-14/h4-11,28H,12-13H2,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate?
tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate is sourced from PubChem (CID 56975903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).