(2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid

C15H18N2O3 — CID 10061898

IUPAC(2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C[C@](C)(N)C(=O)O)ccc1-n1cccc1
InChIInChI=1S/C15H18N2O3/c1-15(16,14(18)19)10-11-5-6-12(13(9-11)20-2)17-7-3-4-8-17/h3-9H,10,16H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyFWDRZGXTSNXUPD-HNNXBMFYSA-N
MW274.32 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid

(2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid (PubChem CID 10061898) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid
PubChem CID10061898
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C[C@](C)(N)C(=O)O)ccc1-n1cccc1
InChIInChI=1S/C15H18N2O3/c1-15(16,14(18)19)10-11-5-6-12(13(9-11)20-2)17-7-3-4-8-17/h3-9H,10,16H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyFWDRZGXTSNXUPD-HNNXBMFYSA-N
XLogP1.83
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid (CID 10061898) is (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid is COc1cc(C[C@](C)(N)C(=O)O)ccc1-n1cccc1.
What is the InChIKey of (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid?
The InChIKey is FWDRZGXTSNXUPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(16,14(18)19)10-11-5-6-12(13(9-11)20-2)17-7-3-4-8-17/h3-9H,10,16H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methoxy-4-pyrrol-1-ylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 10061898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).