2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C15H19N3O3 — CID 79023880

IUPAC2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-2-11(16)14(19)18-13(15(20)21)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,13,17H,2,7,16H2,1H3,(H,18,19)(H,20,21)/t11-,13?/m0/s1
InChIKeyXHMSHHYFUYBIAJ-AMGKYWFPSA-N
MW289.34 g/mol
LogP1.02
Rot. Bonds6

About 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 79023880) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID79023880
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-2-11(16)14(19)18-13(15(20)21)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,13,17H,2,7,16H2,1H3,(H,18,19)(H,20,21)/t11-,13?/m0/s1
InChIKeyXHMSHHYFUYBIAJ-AMGKYWFPSA-N
XLogP1.02
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70616722
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CID 175730564
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71471629
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
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(2S)-2-[[(2R)-2-(deuterioamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 139625493
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 79023880) is 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XHMSHHYFUYBIAJ-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-11(16)14(19)18-13(15(20)21)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,13,17H,2,7,16H2,1H3,(H,18,19)(H,20,21)/t11-,13?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 289.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 79023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).