(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid

C14H19NO3 — CID 142107049

IUPAC(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid
SMILESC/C=C\c1[nH]cc(C[C@H](C)C(=O)O)c1/C=C(\C)O
InChIInChI=1S/C14H19NO3/c1-4-5-13-12(7-10(3)16)11(8-15-13)6-9(2)14(17)18/h4-5,7-9,15-16H,6H2,1-3H3,(H,17,18)/b5-4-,10-7+/t9-/m0/s1
InChIKeyZINDKNMRKHIMTJ-BKUZFOJKSA-N
MW249.31 g/mol
LogP3.23
Rot. Bonds5

About (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid

(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid (PubChem CID 142107049) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid
PubChem CID142107049
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid
SMILESC/C=C\c1[nH]cc(C[C@H](C)C(=O)O)c1/C=C(\C)O
InChIInChI=1S/C14H19NO3/c1-4-5-13-12(7-10(3)16)11(8-15-13)6-9(2)14(17)18/h4-5,7-9,15-16H,6H2,1-3H3,(H,17,18)/b5-4-,10-7+/t9-/m0/s1
InChIKeyZINDKNMRKHIMTJ-BKUZFOJKSA-N
XLogP3.23
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[5-amino-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanamide;ethane
CID 143620985
(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 145304917
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 83834819
3-(2-chlorothiophen-3-yl)-2-methylpropanoic acid
CID 130640023
2-amino-5-[[1-[2-(dimethylamino)-2-oxoethoxy]-1-oxo-3-(4-prop-1-enyl-5-prop-1-en-2-yl-1H-pyrrol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid
CID 123206576
3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid
CID 84695258
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine
CID 155118491
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid (CID 142107049) is (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid is C/C=C\c1[nH]cc(C[C@H](C)C(=O)O)c1/C=C(\C)O.
What is the InChIKey of (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid?
The InChIKey is ZINDKNMRKHIMTJ-BKUZFOJKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-13-12(7-10(3)16)11(8-15-13)6-9(2)14(17)18/h4-5,7-9,15-16H,6H2,1-3H3,(H,17,18)/b5-4-,10-7+/t9-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid?
(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142107049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).