(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid

C15H17N3O3 — CID 40801390

IUPAC(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
SMILESCCOc1ccccc1-c1ncc([C@H](N)CC(=O)O)cn1
InChIInChI=1S/C15H17N3O3/c1-2-21-13-6-4-3-5-11(13)15-17-8-10(9-18-15)12(16)7-14(19)20/h3-6,8-9,12H,2,7,16H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyCDEXKIBAYIXXTF-GFCCVEGCSA-N
MW287.32 g/mol
LogP2.02
Rot. Bonds6

About (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid

(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid (PubChem CID 40801390) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
PubChem CID40801390
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
SMILESCCOc1ccccc1-c1ncc([C@H](N)CC(=O)O)cn1
InChIInChI=1S/C15H17N3O3/c1-2-21-13-6-4-3-5-11(13)15-17-8-10(9-18-15)12(16)7-14(19)20/h3-6,8-9,12H,2,7,16H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyCDEXKIBAYIXXTF-GFCCVEGCSA-N
XLogP2.02
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-3-[2-(4-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801447
(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801420
3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 175163181
(3R)-3-amino-3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 26581852
(3S)-3-amino-3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 26581848
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid
CID 40788632
2-(2-ethoxyphenyl)-4-ethylpyrimidine-5-carboxylic acid
CID 115534194
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
3-amino-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 156612944
4-amino-3-(2-ethoxyphenyl)pentanoic acid
CID 66098544
2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid
CID 82295719

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid (CID 40801390) is (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid is CCOc1ccccc1-c1ncc([C@H](N)CC(=O)O)cn1.
What is the InChIKey of (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is CDEXKIBAYIXXTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-21-13-6-4-3-5-11(13)15-17-8-10(9-18-15)12(16)7-14(19)20/h3-6,8-9,12H,2,7,16H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid?
(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 40801390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).