2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid

C25H46N2O7 — CID 162876267

IUPAC2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)CCCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C25H46N2O7/c1-5-18(4)11-9-7-6-8-10-12-19(28)16-22(29)26-20(13-14-23(30)31)24(32)27-21(25(33)34)15-17(2)3/h17-21,28H,5-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)
InChIKeyBMMGKKOOKSVEEE-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.48
Rot. Bonds20

About 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid

2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid (PubChem CID 162876267) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid
PubChem CID162876267
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC Name2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)CCCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C25H46N2O7/c1-5-18(4)11-9-7-6-8-10-12-19(28)16-22(29)26-20(13-14-23(30)31)24(32)27-21(25(33)34)15-17(2)3/h17-21,28H,5-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)
InChIKeyBMMGKKOOKSVEEE-UHFFFAOYSA-N
XLogP3.48
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 162961108
2-(3-hydroxyoctanoylamino)pentanedioic acid
CID 90258173
2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163137253
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
CID 90258202
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19018448
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18749195
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18490747
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18234583

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid (CID 162876267) is 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid is CCC(C)CCCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid?
The InChIKey is BMMGKKOOKSVEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O7/c1-5-18(4)11-9-7-6-8-10-12-19(28)16-22(29)26-20(13-14-23(30)31)24(32)27-21(25(33)34)15-17(2)3/h17-21,28H,5-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34).
What are the key properties of 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid?
2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 486.65 g/mol, XLogP of 3.48, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 162876267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).