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

C23H31N5O9 — CID 19940534

IUPAC3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
InChIInChI=1S/C23H31N5O9/c1-10(29)18(24)21(34)28-19(11(2)30)22(35)26-15(8-17(31)32)20(33)27-16(23(36)37)7-12-9-25-14-6-4-3-5-13(12)14/h3-6,9-11,15-16,18-19,25,29-30H,7-8,24H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
InChIKeyHIFOEGCDGVEYJU-UHFFFAOYSA-N
MW521.53 g/mol
LogP-2.19
Rot. Bonds13

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

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 19940534) has the molecular formula C23H31N5O9 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID19940534
Molecular FormulaC23H31N5O9
Molecular Weight521.53 g/mol
Exact Mass521.21
IUPAC Name3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
InChIInChI=1S/C23H31N5O9/c1-10(29)18(24)21(34)28-19(11(2)30)22(35)26-15(8-17(31)32)20(33)27-16(23(36)37)7-12-9-25-14-6-4-3-5-13(12)14/h3-6,9-11,15-16,18-19,25,29-30H,7-8,24H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
InChIKeyHIFOEGCDGVEYJU-UHFFFAOYSA-N
XLogP-2.19
TPSA244.17 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 5-2.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19941732
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19940394
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19940773
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19941192
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19940935
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145459055
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263984
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746648
3-amino-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219682
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18224286
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19940713
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746641

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 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) is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is CC(O)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O.
What is the InChIKey of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is HIFOEGCDGVEYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O9/c1-10(29)18(24)21(34)28-19(11(2)30)22(35)26-15(8-17(31)32)20(33)27-16(23(36)37)7-12-9-25-14-6-4-3-5-13(12)14/h3-6,9-11,15-16,18-19,25,29-30H,7-8,24H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37).
What are the key properties of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 521.53 g/mol, XLogP of -2.19, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19940534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).