(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid

C15H16FN3O4 — CID 137337726

IUPAC(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid
SMILESCOc1nc(N[C@@H](COCc2ccccc2)C(=O)O)ncc1F
InChIInChI=1S/C15H16FN3O4/c1-22-13-11(16)7-17-15(19-13)18-12(14(20)21)9-23-8-10-5-3-2-4-6-10/h2-7,12H,8-9H2,1H3,(H,20,21)(H,17,18,19)/t12-/m0/s1
InChIKeyZDWWBYRFCLEKLG-LBPRGKRZSA-N
MW321.31 g/mol
LogP1.71
Rot. Bonds8

About (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid

(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid (PubChem CID 137337726) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid
PubChem CID137337726
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid
SMILESCOc1nc(N[C@@H](COCc2ccccc2)C(=O)O)ncc1F
InChIInChI=1S/C15H16FN3O4/c1-22-13-11(16)7-17-15(19-13)18-12(14(20)21)9-23-8-10-5-3-2-4-6-10/h2-7,12H,8-9H2,1H3,(H,20,21)(H,17,18,19)/t12-/m0/s1
InChIKeyZDWWBYRFCLEKLG-LBPRGKRZSA-N
XLogP1.71
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
5-fluoro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidin-2-amine
CID 137344237
(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid
CID 122062838
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
CID 137341355
2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane
CID 143425739
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
(2S)-2-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 70651395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid (CID 137337726) is (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid is COc1nc(N[C@@H](COCc2ccccc2)C(=O)O)ncc1F.
What is the InChIKey of (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid?
The InChIKey is ZDWWBYRFCLEKLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-22-13-11(16)7-17-15(19-13)18-12(14(20)21)9-23-8-10-5-3-2-4-6-10/h2-7,12H,8-9H2,1H3,(H,20,21)(H,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid has a molecular weight of 321.31 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 137337726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).