(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid

C15H14N2O3 — CID 107986994

IUPAC(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCC#CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H14N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,8H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyPFHRYUOIJNYBQC-CYBMUJFWSA-N
MW270.29 g/mol
LogP1.30
Rot. Bonds4

About (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid

(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 107986994) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID107986994
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCC#CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H14N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,8H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyPFHRYUOIJNYBQC-CYBMUJFWSA-N
XLogP1.30
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986555
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 88778709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 107986994) is (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid is CC#CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is PFHRYUOIJNYBQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,8H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 107986994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).