(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid

C15H17N3O4 — CID 122049525

IUPAC(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
SMILESCOc1cc(OC)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C15H17N3O4/c1-21-12-9-13(22-2)18-15(17-12)16-11(14(19)20)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,20)(H,16,17,18)/t11-/m0/s1
InChIKeyZEHDWXIAHUYLBY-NSHDSACASA-N
MW303.32 g/mol
LogP1.60
Rot. Bonds7

About (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid

(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 122049525) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
PubChem CID122049525
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
SMILESCOc1cc(OC)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C15H17N3O4/c1-21-12-9-13(22-2)18-15(17-12)16-11(14(19)20)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,20)(H,16,17,18)/t11-/m0/s1
InChIKeyZEHDWXIAHUYLBY-NSHDSACASA-N
XLogP1.60
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
4,6-dimethoxy-N-(1-phenylpropan-2-yl)pyrimidin-2-amine
CID 115355116
(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 53391728
2-[(4-methoxypyrimidin-2-yl)amino]-N,N-dimethyl-3-phenylpropanamide
CID 75433246
(2S)-2-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 122049534
(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 122049495
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-3-phenylpropanoic acid
CID 22693097
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,3-bis(3-methoxyphenyl)propanoic acid
CID 15338475
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid (CID 122049525) is (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid is COc1cc(OC)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is ZEHDWXIAHUYLBY-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-12-9-13(22-2)18-15(17-12)16-11(14(19)20)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,20)(H,16,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122049525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).