[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C21H25N3O5 — CID 7987092

IUPAC[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)cn1
InChIInChI=1S/C21H25N3O5/c1-13(2)19(24-20(26)15-7-5-14(3)6-8-15)21(27)29-12-17(25)23-16-9-10-18(28-4)22-11-16/h5-11,13,19H,12H2,1-4H3,(H,23,25)(H,24,26)/t19-/m1/s1
InChIKeyQUVDRMVQSNXIRZ-LJQANCHMSA-N
MW399.45 g/mol
LogP2.33
Rot. Bonds8

About [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 7987092) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID7987092
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)cn1
InChIInChI=1S/C21H25N3O5/c1-13(2)19(24-20(26)15-7-5-14(3)6-8-15)21(27)29-12-17(25)23-16-9-10-18(28-4)22-11-16/h5-11,13,19H,12H2,1-4H3,(H,23,25)(H,24,26)/t19-/m1/s1
InChIKeyQUVDRMVQSNXIRZ-LJQANCHMSA-N
XLogP2.33
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 7987092) is [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is COc1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)cn1.
What is the InChIKey of [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is QUVDRMVQSNXIRZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(2)19(24-20(26)15-7-5-14(3)6-8-15)21(27)29-12-17(25)23-16-9-10-18(28-4)22-11-16/h5-11,13,19H,12H2,1-4H3,(H,23,25)(H,24,26)/t19-/m1/s1.
What are the key properties of [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 399.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 7987092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).