2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

C20H25N5O7 — CID 18235700

IUPAC2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H25N5O7/c1-10(21)18(29)23-9-16(26)24-14(19(30)25-15(20(31)32)7-17(27)28)6-11-8-22-13-5-3-2-4-12(11)13/h2-5,8,10,14-15,22H,6-7,9,21H2,1H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)
InChIKeyUOEGVGIRCFIXFJ-UHFFFAOYSA-N
MW447.45 g/mol
LogP-1.30
Rot. Bonds11

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 18235700) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
PubChem CID18235700
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H25N5O7/c1-10(21)18(29)23-9-16(26)24-14(19(30)25-15(20(31)32)7-17(27)28)6-11-8-22-13-5-3-2-4-12(11)13/h2-5,8,10,14-15,22H,6-7,9,21H2,1H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)
InChIKeyUOEGVGIRCFIXFJ-UHFFFAOYSA-N
XLogP-1.30
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic 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-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 10234406
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235462
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66559192
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253446
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
CID 22699518
4-(2-aminopropanoylamino)-5-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18234725
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 18235700) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is CC(N)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The InChIKey is UOEGVGIRCFIXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-10(21)18(29)23-9-16(26)24-14(19(30)25-15(20(31)32)7-17(27)28)6-11-8-22-13-5-3-2-4-12(11)13/h2-5,8,10,14-15,22H,6-7,9,21H2,1H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 447.45 g/mol, XLogP of -1.30, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18235700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).