2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid

C23H29NO4 — CID 175153951

IUPAC2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
SMILESCC(C)CCC(C(C(=O)O)C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-17(2)13-14-20(21(22(25)26)23(27)28)24(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGVUYFYWWAYQMGZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.28
Rot. Bonds11

About 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid

2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid (PubChem CID 175153951) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
PubChem CID175153951
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
SMILESCC(C)CCC(C(C(=O)O)C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-17(2)13-14-20(21(22(25)26)23(27)28)24(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGVUYFYWWAYQMGZ-UHFFFAOYSA-N
XLogP4.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2S)-2-(dibenzylamino)-5-methylhexanal
CID 11461035
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
3-[benzyl(ethyl)amino]-2-methylbutanoic acid
CID 79406218
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
CID 15781131

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid?
The IUPAC name of 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid (CID 175153951) is 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid.
What is the SMILES notation for 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid?
The canonical SMILES for 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid is CC(C)CCC(C(C(=O)O)C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid?
The InChIKey is GVUYFYWWAYQMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-17(2)13-14-20(21(22(25)26)23(27)28)24(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid?
2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid has a molecular weight of 383.49 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid is sourced from PubChem (CID 175153951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).