4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C24H36N4O8 — CID 18747305

IUPAC4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H36N4O8/c1-13(2)11-17(22(33)28-18(24(35)36)12-15-7-5-4-6-8-15)27-21(32)16(9-10-19(30)31)26-23(34)20(25)14(3)29/h4-8,13-14,16-18,20,29H,9-12,25H2,1-3H3,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)
InChIKeyLSALEFVGQPZUNJ-UHFFFAOYSA-N
MW508.57 g/mol
LogP-0.61
Rot. Bonds15

About 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18747305) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18747305
Molecular FormulaC24H36N4O8
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Name4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H36N4O8/c1-13(2)11-17(22(33)28-18(24(35)36)12-15-7-5-4-6-8-15)27-21(32)16(9-10-19(30)31)26-23(34)20(25)14(3)29/h4-8,13-14,16-18,20,29H,9-12,25H2,1-3H3,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)
InChIKeyLSALEFVGQPZUNJ-UHFFFAOYSA-N
XLogP-0.61
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746506
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18747355
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18750387
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18750372
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18237940
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18749195
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18746411

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18747305) is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is LSALEFVGQPZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O8/c1-13(2)11-17(22(33)28-18(24(35)36)12-15-7-5-4-6-8-15)27-21(32)16(9-10-19(30)31)26-23(34)20(25)14(3)29/h4-8,13-14,16-18,20,29H,9-12,25H2,1-3H3,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36).
What are the key properties of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 508.57 g/mol, XLogP of -0.61, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).