(2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid

C22H23N3O5 — CID 67962840

IUPAC(2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Nc2cc(-c3cccc(CO)c3)nc(OC)n2)C(=O)O)cc1
InChIInChI=1S/C22H23N3O5/c1-29-17-8-6-14(7-9-17)11-19(21(27)28)23-20-12-18(24-22(25-20)30-2)16-5-3-4-15(10-16)13-26/h3-10,12,19,26H,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t19-/m0/s1
InChIKeyMCFQMOPOPQRRBQ-IBGZPJMESA-N
MW409.44 g/mol
LogP2.76
Rot. Bonds9

About (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 67962840) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID67962840
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Nc2cc(-c3cccc(CO)c3)nc(OC)n2)C(=O)O)cc1
InChIInChI=1S/C22H23N3O5/c1-29-17-8-6-14(7-9-17)11-19(21(27)28)23-20-12-18(24-22(25-20)30-2)16-5-3-4-15(10-16)13-26/h3-10,12,19,26H,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t19-/m0/s1
InChIKeyMCFQMOPOPQRRBQ-IBGZPJMESA-N
XLogP2.76
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 67962840) is (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](Nc2cc(-c3cccc(CO)c3)nc(OC)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is MCFQMOPOPQRRBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-29-17-8-6-14(7-9-17)11-19(21(27)28)23-20-12-18(24-22(25-20)30-2)16-5-3-4-15(10-16)13-26/h3-10,12,19,26H,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-(hydroxymethyl)phenyl]-2-methoxypyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 67962840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).