[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate

C20H23F2NO4 — CID 121463819

IUPAC[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1ccc(C(c2ccc(OC)c(F)c2)[C@H](C)OC(=O)[C@H](C)N)cc1F
InChIInChI=1S/C20H23F2NO4/c1-11(23)20(24)27-12(2)19(13-5-7-17(25-3)15(21)9-13)14-6-8-18(26-4)16(22)10-14/h5-12,19H,23H2,1-4H3/t11-,12-/m0/s1
InChIKeyRZDVDRAGHXGLQN-RYUDHWBXSA-N
MW379.40 g/mol
LogP3.39
Rot. Bonds7

About [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate

[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121463819) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
PubChem CID121463819
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1ccc(C(c2ccc(OC)c(F)c2)[C@H](C)OC(=O)[C@H](C)N)cc1F
InChIInChI=1S/C20H23F2NO4/c1-11(23)20(24)27-12(2)19(13-5-7-17(25-3)15(21)9-13)14-6-8-18(26-4)16(22)10-14/h5-12,19H,23H2,1-4H3/t11-,12-/m0/s1
InChIKeyRZDVDRAGHXGLQN-RYUDHWBXSA-N
XLogP3.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl propanoate
CID 145114351
[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463927
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463942
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetamide
CID 65101692
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate (CID 121463819) is [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate is COc1ccc(C(c2ccc(OC)c(F)c2)[C@H](C)OC(=O)[C@H](C)N)cc1F.
What is the InChIKey of [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is RZDVDRAGHXGLQN-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H23F2NO4/c1-11(23)20(24)27-12(2)19(13-5-7-17(25-3)15(21)9-13)14-6-8-18(26-4)16(22)10-14/h5-12,19H,23H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 379.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121463819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).