(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid

C15H17N3O4 — CID 40801420

IUPAC(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid
SMILESCOc1ccc(-c2ncc([C@@H](N)CC(=O)O)cn2)cc1OC
InChIInChI=1S/C15H17N3O4/c1-21-12-4-3-9(5-13(12)22-2)15-17-7-10(8-18-15)11(16)6-14(19)20/h3-5,7-8,11H,6,16H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQMSAUJRNGUTWKD-NSHDSACASA-N
MW303.32 g/mol
LogP1.64
Rot. Bonds6

About (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid

(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid (PubChem CID 40801420) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid
PubChem CID40801420
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid
SMILESCOc1ccc(-c2ncc([C@@H](N)CC(=O)O)cn2)cc1OC
InChIInChI=1S/C15H17N3O4/c1-21-12-4-3-9(5-13(12)22-2)15-17-7-10(8-18-15)11(16)6-14(19)20/h3-5,7-8,11H,6,16H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQMSAUJRNGUTWKD-NSHDSACASA-N
XLogP1.64
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(3R)-3-amino-3-[2-(4-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801447
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801390
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid (CID 40801420) is (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid is COc1ccc(-c2ncc([C@@H](N)CC(=O)O)cn2)cc1OC.
What is the InChIKey of (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is QMSAUJRNGUTWKD-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-12-4-3-9(5-13(12)22-2)15-17-7-10(8-18-15)11(16)6-14(19)20/h3-5,7-8,11H,6,16H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid?
(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 40801420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).