(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid

C37H46N6O6 — CID 70975893

IUPAC(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCc1cccc(Oc2ccc(NC(=O)[C@@H](C)N(C(=O)O)C(C)(C)C)cn2)c1C.Cc1cccc(Oc2ccc(NC(=O)[C@@H](C)N)cn2)c1C
InChIInChI=1S/C21H27N3O4.C16H19N3O2/c1-13-8-7-9-17(14(13)2)28-18-11-10-16(12-22-18)23-19(25)15(3)24(20(26)27)21(4,5)6;1-10-5-4-6-14(11(10)2)21-15-8-7-13(9-18-15)19-16(20)12(3)17/h7-12,15H,1-6H3,(H,23,25)(H,26,27);4-9,12H,17H2,1-3H3,(H,19,20)/t15-;12-/m11/s1
InChIKeyKJVGQSCLSYNMHP-BFHPKYLASA-N
MW670.81 g/mol
LogP7.37
Rot. Bonds9

About (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid

(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70975893) has the molecular formula C37H46N6O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID70975893
Molecular FormulaC37H46N6O6
Molecular Weight670.81 g/mol
Exact Mass670.35
IUPAC Name(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCc1cccc(Oc2ccc(NC(=O)[C@@H](C)N(C(=O)O)C(C)(C)C)cn2)c1C.Cc1cccc(Oc2ccc(NC(=O)[C@@H](C)N)cn2)c1C
InChIInChI=1S/C21H27N3O4.C16H19N3O2/c1-13-8-7-9-17(14(13)2)28-18-11-10-16(12-22-18)23-19(25)15(3)24(20(26)27)21(4,5)6;1-10-5-4-6-14(11(10)2)21-15-8-7-13(9-18-15)19-16(20)12(3)17/h7-12,15H,1-6H3,(H,23,25)(H,26,27);4-9,12H,17H2,1-3H3,(H,19,20)/t15-;12-/m11/s1
InChIKeyKJVGQSCLSYNMHP-BFHPKYLASA-N
XLogP7.37
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 70975893) is (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid is Cc1cccc(Oc2ccc(NC(=O)[C@@H](C)N(C(=O)O)C(C)(C)C)cn2)c1C.Cc1cccc(Oc2ccc(NC(=O)[C@@H](C)N)cn2)c1C.
What is the InChIKey of (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is KJVGQSCLSYNMHP-BFHPKYLASA-N. The full InChI is InChI=1S/C21H27N3O4.C16H19N3O2/c1-13-8-7-9-17(14(13)2)28-18-11-10-16(12-22-18)23-19(25)15(3)24(20(26)27)21(4,5)6;1-10-5-4-6-14(11(10)2)21-15-8-7-13(9-18-15)19-16(20)12(3)17/h7-12,15H,1-6H3,(H,23,25)(H,26,27);4-9,12H,17H2,1-3H3,(H,19,20)/t15-;12-/m11/s1.
What are the key properties of (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid?
(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 670.81 g/mol, XLogP of 7.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70975893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).