2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid

C18H23N5O4 — CID 131964058

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1cnc[nH]1)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C7H11N3O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-8-6(7(11)12)2-5-3-9-4-10-5/h1-4,6,9,13H,5,12H2,(H,14,15);3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyGOEFKNYUBCNHDO-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.75
Rot. Bonds7

About 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid

2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid (PubChem CID 131964058) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
PubChem CID131964058
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1cnc[nH]1)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C7H11N3O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-8-6(7(11)12)2-5-3-9-4-10-5/h1-4,6,9,13H,5,12H2,(H,14,15);3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyGOEFKNYUBCNHDO-UHFFFAOYSA-N
XLogP0.75
TPSA157.12 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 102474788
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19945418
(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 59029626
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499574
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18496181
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499754
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 73350656
2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18218405
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250054
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145458389
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19946214
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18253452

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid (CID 131964058) is 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid is CNC(Cc1cnc[nH]1)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
The InChIKey is GOEFKNYUBCNHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C7H11N3O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-8-6(7(11)12)2-5-3-9-4-10-5/h1-4,6,9,13H,5,12H2,(H,14,15);3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid has a molecular weight of 373.41 g/mol, XLogP of 0.75, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 131964058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).