2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

C19H25N5O6 — CID 18231516

IUPAC2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H25N5O6/c1-9(25)16(19(29)30)24-18(28)14(7-15(21)26)23-17(27)12(20)6-10-8-22-13-5-3-2-4-11(10)13/h2-5,8-9,12,14,16,22,25H,6-7,20H2,1H3,(H2,21,26)(H,23,27)(H,24,28)(H,29,30)
InChIKeyBXKWZPXTTSCOMX-UHFFFAOYSA-N
MW419.44 g/mol
LogP-1.65
Rot. Bonds10

About 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18231516) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18231516
Molecular FormulaC19H25N5O6
Molecular Weight419.44 g/mol
Exact Mass419.18
IUPAC Name2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H25N5O6/c1-9(25)16(19(29)30)24-18(28)14(7-15(21)26)23-17(27)12(20)6-10-8-22-13-5-3-2-4-11(10)13/h2-5,8-9,12,14,16,22,25H,6-7,20H2,1H3,(H2,21,26)(H,23,27)(H,24,28)(H,29,30)
InChIKeyBXKWZPXTTSCOMX-UHFFFAOYSA-N
XLogP-1.65
TPSA200.63 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

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-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943183
2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18231519
2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19943082
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19949277
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
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 19943170
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19948623
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19943642
2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19951162
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19944122
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19943522

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (CID 18231516) is 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is BXKWZPXTTSCOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O6/c1-9(25)16(19(29)30)24-18(28)14(7-15(21)26)23-17(27)12(20)6-10-8-22-13-5-3-2-4-11(10)13/h2-5,8-9,12,14,16,22,25H,6-7,20H2,1H3,(H2,21,26)(H,23,27)(H,24,28)(H,29,30).
What are the key properties of 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 419.44 g/mol, XLogP of -1.65, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18231516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).