[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid

C21H27N3O5 — CID 67235867

IUPAC[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCOc1cc(Oc2ccc(NC(=O)[C@](C)(NC(=O)O)C(C)(C)C)cn2)ccc1C
InChIInChI=1S/C21H27N3O5/c1-13-7-9-15(11-16(13)28-6)29-17-10-8-14(12-22-17)23-18(25)21(5,20(2,3)4)24-19(26)27/h7-12,24H,1-6H3,(H,23,25)(H,26,27)/t21-/m0/s1
InChIKeyZDECUSWJAISMQE-NRFANRHFSA-N
MW401.46 g/mol
LogP4.20
Rot. Bonds6

About [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid

[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67235867) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID67235867
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCOc1cc(Oc2ccc(NC(=O)[C@](C)(NC(=O)O)C(C)(C)C)cn2)ccc1C
InChIInChI=1S/C21H27N3O5/c1-13-7-9-15(11-16(13)28-6)29-17-10-8-14(12-22-17)23-18(25)21(5,20(2,3)4)24-19(26)27/h7-12,24H,1-6H3,(H,23,25)(H,26,27)/t21-/m0/s1
InChIKeyZDECUSWJAISMQE-NRFANRHFSA-N
XLogP4.20
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2-methylbutanamide
CID 67235584
N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate
CID 131746325
N-tert-butyl-N-[(2R)-1-[[6-(5-methoxy-2-methylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 86673590
(2R)-2-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]propanamide;dihydrochloride
CID 119849043
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-1-hydroxycyclopropane-1-carboxamide
CID 154846570
N-[6-(2,5-dimethylphenoxy)-3-pyridinyl]-4-methoxybenzamide
CID 42691206
[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate
CID 152744005
[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
CID 123754892
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide
CID 52628826
1-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-3-(1-methylpyrazol-3-yl)urea
CID 75456153
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-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 146289834

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid (CID 67235867) is [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid is COc1cc(Oc2ccc(NC(=O)[C@](C)(NC(=O)O)C(C)(C)C)cn2)ccc1C.
What is the InChIKey of [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is ZDECUSWJAISMQE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-7-9-15(11-16(13)28-6)29-17-10-8-14(12-22-17)23-18(25)21(5,20(2,3)4)24-19(26)27/h7-12,24H,1-6H3,(H,23,25)(H,26,27)/t21-/m0/s1.
What are the key properties of [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid?
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 401.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67235867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).