tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate

C21H28N2O5S — CID 70956889

IUPACtert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-19(20(24)28-21(2,3)4)23(15-16-8-7-13-22-14-16)29(25,26)18-11-9-17(27-5)10-12-18/h7-14,19H,6,15H2,1-5H3/t19-/m0/s1
InChIKeyHWBUMWMGMBRSTB-IBGZPJMESA-N
MW420.53 g/mol
LogP3.40
Rot. Bonds8

About tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate

tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate (PubChem CID 70956889) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
PubChem CID70956889
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nametert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-19(20(24)28-21(2,3)4)23(15-16-8-7-13-22-14-16)29(25,26)18-11-9-17(27-5)10-12-18/h7-14,19H,6,15H2,1-5H3/t19-/m0/s1
InChIKeyHWBUMWMGMBRSTB-IBGZPJMESA-N
XLogP3.40
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate with MolForge

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Related Compounds

(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide
CID 163599625
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 69449216
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
CID 20610884

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate (CID 70956889) is tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate is CC[C@@H](C(=O)OC(C)(C)C)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate?
The InChIKey is HWBUMWMGMBRSTB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-19(20(24)28-21(2,3)4)23(15-16-8-7-13-22-14-16)29(25,26)18-11-9-17(27-5)10-12-18/h7-14,19H,6,15H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate?
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate has a molecular weight of 420.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate is sourced from PubChem (CID 70956889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).