(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid

C15H18N2O2 — CID 155907038

IUPAC(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid
SMILESCC/C=C/c1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1
InChIInChI=1S/C15H18N2O2/c1-2-3-4-10-5-6-14-12(7-10)11(9-17-14)8-13(16)15(18)19/h3-7,9,13,17H,2,8,16H2,1H3,(H,18,19)/b4-3+/t13-/m0/s1
InChIKeyKLTSLZRGFUPRJK-OOPCZODUSA-N
MW258.32 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid (PubChem CID 155907038) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid
PubChem CID155907038
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid
SMILESCC/C=C/c1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1
InChIInChI=1S/C15H18N2O2/c1-2-3-4-10-5-6-14-12(7-10)11(9-17-14)8-13(16)15(18)19/h3-7,9,13,17H,2,8,16H2,1H3,(H,18,19)/b4-3+/t13-/m0/s1
InChIKeyKLTSLZRGFUPRJK-OOPCZODUSA-N
XLogP2.55
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-2-amino-3-(5-nitroso-1H-indol-3-yl)propanoic acid
CID 174880510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid (CID 155907038) is (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid is CC/C=C/c1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is KLTSLZRGFUPRJK-OOPCZODUSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-3-4-10-5-6-14-12(7-10)11(9-17-14)8-13(16)15(18)19/h3-7,9,13,17H,2,8,16H2,1H3,(H,18,19)/b4-3+/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 155907038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).