(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid

C14H16N2O3 — CID 57018440

IUPAC(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid
SMILESCc1cccn1-c1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C14H16N2O3/c1-9-3-2-6-16(9)12-8-10(4-5-13(12)17)7-11(15)14(18)19/h2-6,8,11,17H,7,15H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyMUCHJHLRGQYHCY-NSHDSACASA-N
MW260.29 g/mol
LogP1.45
Rot. Bonds4

About (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid (PubChem CID 57018440) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid
PubChem CID57018440
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid
SMILESCc1cccn1-c1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C14H16N2O3/c1-9-3-2-6-16(9)12-8-10(4-5-13(12)17)7-11(15)14(18)19/h2-6,8,11,17H,7,15H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyMUCHJHLRGQYHCY-NSHDSACASA-N
XLogP1.45
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
CID 67737535
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid (CID 57018440) is (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid is Cc1cccn1-c1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid?
The InChIKey is MUCHJHLRGQYHCY-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-3-2-6-16(9)12-8-10(4-5-13(12)17)7-11(15)14(18)19/h2-6,8,11,17H,7,15H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 57018440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).