tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate

C23H30FN3O6S — CID 55969183

IUPACtert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)C(C)C)cc1
InChIInChI=1S/C23H30FN3O6S/c1-14(2)20(27-34(30,31)17-10-8-16(32-6)9-11-17)21(28)25-15-7-12-18(24)19(13-15)26-22(29)33-23(3,4)5/h7-14,20,27H,1-6H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyNPTRQEBPFMBBLL-FQEVSTJZSA-N
MW495.57 g/mol
LogP4.12
Rot. Bonds8

About tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate (PubChem CID 55969183) has the molecular formula C23H30FN3O6S and a molecular weight of 495.57 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate
PubChem CID55969183
Molecular FormulaC23H30FN3O6S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Nametert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)C(C)C)cc1
InChIInChI=1S/C23H30FN3O6S/c1-14(2)20(27-34(30,31)17-10-8-16(32-6)9-11-17)21(28)25-15-7-12-18(24)19(13-15)26-22(29)33-23(3,4)5/h7-14,20,27H,1-6H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyNPTRQEBPFMBBLL-FQEVSTJZSA-N
XLogP4.12
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-fluoro-5-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]carbamate
CID 55967651
4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]-2-methylbenzamide
CID 56527365
tert-butyl N-[2-fluoro-5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]phenyl]carbamate
CID 55968162
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 24536404
N-[2-fluoro-5-[(4-methoxyphenyl)sulfonylamino]phenyl]acetamide
CID 46603660
methyl 2-[4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenoxy]acetate
CID 55940508
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119418923
N-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3918637
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
CID 107240693
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate (CID 55969183) is tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate is COc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate?
The InChIKey is NPTRQEBPFMBBLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30FN3O6S/c1-14(2)20(27-34(30,31)17-10-8-16(32-6)9-11-17)21(28)25-15-7-12-18(24)19(13-15)26-22(29)33-23(3,4)5/h7-14,20,27H,1-6H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate has a molecular weight of 495.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55969183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).