2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

C22H31N5O7 — CID 19942386

IUPAC2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C22H31N5O7/c1-10(19(30)26-17(11(2)28)21(32)27-18(12(3)29)22(33)34)25-20(31)15(23)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9-12,15,17-18,24,28-29H,8,23H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)(H,33,34)
InChIKeyFAASVZCCIJSSPM-UHFFFAOYSA-N
MW477.52 g/mol
LogP-1.64
Rot. Bonds11

About 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19942386) has the molecular formula C22H31N5O7 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19942386
Molecular FormulaC22H31N5O7
Molecular Weight477.52 g/mol
Exact Mass477.22
IUPAC Name2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C22H31N5O7/c1-10(19(30)26-17(11(2)28)21(32)27-18(12(3)29)22(33)34)25-20(31)15(23)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9-12,15,17-18,24,28-29H,8,23H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)(H,33,34)
InChIKeyFAASVZCCIJSSPM-UHFFFAOYSA-N
XLogP-1.64
TPSA206.87 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 5-1.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic 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

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19942370
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19948817
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 14410610
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 19948497
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19942168
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19946355
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 19948577
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19948477
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19942388
2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19942288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 19942386) is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is FAASVZCCIJSSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O7/c1-10(19(30)26-17(11(2)28)21(32)27-18(12(3)29)22(33)34)25-20(31)15(23)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9-12,15,17-18,24,28-29H,8,23H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)(H,33,34).
What are the key properties of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 477.52 g/mol, XLogP of -1.64, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19942386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).