(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine

C31H37N3O5 — CID 10208751

IUPAC(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.CCO[C@@H](Cc1ccc(OCCn2c(CC)nc3ccccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C23H26N2O5.C8H11N/c1-3-21-24-19-8-6-5-7-18(19)22(26)25(21)13-14-30-17-11-9-16(10-12-17)15-20(23(27)28)29-4-2;1-7(9)8-5-3-2-4-6-8/h5-12,20H,3-4,13-15H2,1-2H3,(H,27,28);2-7H,9H2,1H3/t20-;/m0./s1
InChIKeyPEOGXNMCLKRGPT-BDQAORGHSA-N
MW531.65 g/mol
LogP4.78
Rot. Bonds11

About (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine

(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine (PubChem CID 10208751) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
PubChem CID10208751
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.CCO[C@@H](Cc1ccc(OCCn2c(CC)nc3ccccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C23H26N2O5.C8H11N/c1-3-21-24-19-8-6-5-7-18(19)22(26)25(21)13-14-30-17-11-9-16(10-12-17)15-20(23(27)28)29-4-2;1-7(9)8-5-3-2-4-6-8/h5-12,20H,3-4,13-15H2,1-2H3,(H,27,28);2-7H,9H2,1H3/t20-;/m0./s1
InChIKeyPEOGXNMCLKRGPT-BDQAORGHSA-N
XLogP4.78
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine with MolForge

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Related Compounds

lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
(2R)-2-ethoxy-3-[4-[2-(2-morpholin-4-yl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid
CID 10184970
(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10120466
3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10209861
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 54415396
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
3-(2-ethyl-4-oxoquinazolin-3-yl)propyl propanoate
CID 59723876
lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
CID 23708961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine (CID 10208751) is (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine is CC(N)c1ccccc1.CCO[C@@H](Cc1ccc(OCCn2c(CC)nc3ccccc3c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine?
The InChIKey is PEOGXNMCLKRGPT-BDQAORGHSA-N. The full InChI is InChI=1S/C23H26N2O5.C8H11N/c1-3-21-24-19-8-6-5-7-18(19)22(26)25(21)13-14-30-17-11-9-16(10-12-17)15-20(23(27)28)29-4-2;1-7(9)8-5-3-2-4-6-8/h5-12,20H,3-4,13-15H2,1-2H3,(H,27,28);2-7H,9H2,1H3/t20-;/m0./s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine?
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine has a molecular weight of 531.65 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine is sourced from PubChem (CID 10208751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).