4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

C20H26N4O7 — CID 18224286

IUPAC4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H26N4O7/c1-10(25)17(21)19(29)23-14(6-7-16(26)27)18(28)24-15(20(30)31)8-11-9-22-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,17,22,25H,6-8,21H2,1H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)
InChIKeyVULNJDORNLBPNG-UHFFFAOYSA-N
MW434.45 g/mol
LogP-0.66
Rot. Bonds11

About 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18224286) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18224286
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H26N4O7/c1-10(25)17(21)19(29)23-14(6-7-16(26)27)18(28)24-15(20(30)31)8-11-9-22-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,17,22,25H,6-8,21H2,1H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)
InChIKeyVULNJDORNLBPNG-UHFFFAOYSA-N
XLogP-0.66
TPSA194.84 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18747849
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19940975
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18747549
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18747444
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18751221
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18746639
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18747441
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18745453
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18224266
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 19941021
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19940534
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19942169

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 18224286) is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is CC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is VULNJDORNLBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7/c1-10(25)17(21)19(29)23-14(6-7-16(26)27)18(28)24-15(20(30)31)8-11-9-22-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,17,22,25H,6-8,21H2,1H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31).
What are the key properties of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 434.45 g/mol, XLogP of -0.66, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18224286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).