tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid

C24H28N4O4 — CID 89154802

IUPACtert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid
SMILESC=C(C)c1cc(Oc2ccc(NC(=O)[C@@H](CC)N(C(=O)O)C(C)(C)C)cn2)ccc1C#N
InChIInChI=1S/C24H28N4O4/c1-7-20(28(23(30)31)24(4,5)6)22(29)27-17-9-11-21(26-14-17)32-18-10-8-16(13-25)19(12-18)15(2)3/h8-12,14,20H,2,7H2,1,3-6H3,(H,27,29)(H,30,31)/t20-/m1/s1
InChIKeyONTQGDAIEVFNEI-HXUWFJFHSA-N
MW436.51 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 89154802) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid
PubChem CID89154802
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid
SMILESC=C(C)c1cc(Oc2ccc(NC(=O)[C@@H](CC)N(C(=O)O)C(C)(C)C)cn2)ccc1C#N
InChIInChI=1S/C24H28N4O4/c1-7-20(28(23(30)31)24(4,5)6)22(29)27-17-9-11-21(26-14-17)32-18-10-8-16(13-25)19(12-18)15(2)3/h8-12,14,20H,2,7H2,1,3-6H3,(H,27,29)(H,30,31)/t20-/m1/s1
InChIKeyONTQGDAIEVFNEI-HXUWFJFHSA-N
XLogP5.27
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 154502006
tert-butyl N-[(2R)-1-[[6-(4-cyano-3-ethylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 71004465
[(2R)-1-[[6-(4-cyano-3-propan-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
CID 70975854
2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
CID 123576832
tert-butyl N-[1-[[6-(4-cyano-3-propan-2-yloxyphenoxy)-3-pyridinyl]amino]butan-2-yl]carbamate
CID 123432180
N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
CID 86698420
2-amino-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-methylpentanamide
CID 119849108
2-amino-3-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide;dihydrochloride
CID 119849169
(2S)-2-bromo-N-[6-(4-fluorophenoxy)-3-pyridinyl]propanamide
CID 6930724
[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
CID 123754892
N-tert-butyl-N-[(2R)-1-[[6-(5-methoxy-2-methylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 86673590
2-amino-N-[6-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]-3-pyridinyl]butanamide
CID 71090057

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid (CID 89154802) is tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid is C=C(C)c1cc(Oc2ccc(NC(=O)[C@@H](CC)N(C(=O)O)C(C)(C)C)cn2)ccc1C#N.
What is the InChIKey of tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is ONTQGDAIEVFNEI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-7-20(28(23(30)31)24(4,5)6)22(29)27-17-9-11-21(26-14-17)32-18-10-8-16(13-25)19(12-18)15(2)3/h8-12,14,20H,2,7H2,1,3-6H3,(H,27,29)(H,30,31)/t20-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 436.51 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 89154802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).