3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C22H28N6O9 — CID 18253590

IUPAC3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N6O9/c23-12(6-18(31)32)19(33)26-14(5-10-8-25-13-4-2-1-3-11(10)13)20(34)28-16(9-29)21(35)27-15(22(36)37)7-17(24)30/h1-4,8,12,14-16,25,29H,5-7,9,23H2,(H2,24,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37)
InChIKeyGZMUFTXTGFBADF-UHFFFAOYSA-N
MW520.50 g/mol
LogP-3.08
Rot. Bonds14

About 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253590) has the molecular formula C22H28N6O9 and a molecular weight of 520.50 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18253590
Molecular FormulaC22H28N6O9
Molecular Weight520.50 g/mol
Exact Mass520.19
IUPAC Name3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N6O9/c23-12(6-18(31)32)19(33)26-14(5-10-8-25-13-4-2-1-3-11(10)13)20(34)28-16(9-29)21(35)27-15(22(36)37)7-17(24)30/h1-4,8,12,14-16,25,29H,5-7,9,23H2,(H2,24,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37)
InChIKeyGZMUFTXTGFBADF-UHFFFAOYSA-N
XLogP-3.08
TPSA267.03 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 5-3.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22659213
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18219280
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18743157
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 19947526
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22653232
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 10306209
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18300675
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 19948104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18224116
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 22658973
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22657606
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18260813

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18253590) is 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GZMUFTXTGFBADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O9/c23-12(6-18(31)32)19(33)26-14(5-10-8-25-13-4-2-1-3-11(10)13)20(34)28-16(9-29)21(35)27-15(22(36)37)7-17(24)30/h1-4,8,12,14-16,25,29H,5-7,9,23H2,(H2,24,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37).
What are the key properties of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 520.50 g/mol, XLogP of -3.08, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).