4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid

C30H37N3O3 — CID 101161176

IUPAC4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid
SMILESNCCCN(CCCCNC(=O)CCC(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37N3O3/c31-21-12-24-33(23-11-10-22-32-28(34)19-20-29(35)36)30(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,13-18H,10-12,19-24,31H2,(H,32,34)(H,35,36)
InChIKeyPXTXFPAMGFGSHZ-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.39
Rot. Bonds15

About 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid

4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid (PubChem CID 101161176) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid
PubChem CID101161176
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid
SMILESNCCCN(CCCCNC(=O)CCC(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37N3O3/c31-21-12-24-33(23-11-10-22-32-28(34)19-20-29(35)36)30(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,13-18H,10-12,19-24,31H2,(H,32,34)(H,35,36)
InChIKeyPXTXFPAMGFGSHZ-UHFFFAOYSA-N
XLogP4.39
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-aminopropyl(trityl)amino]propyl]propane-1,3-diamine
CID 146412397
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380
N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 146682101
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
11-(3-aminopropanoylamino)undecanoic acid
CID 170417456
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
N-[4-[3-aminopropyl(benzoyl)amino]butyl]benzamide
CID 162862869

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid (CID 101161176) is 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid is NCCCN(CCCCNC(=O)CCC(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid?
The InChIKey is PXTXFPAMGFGSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c31-21-12-24-33(23-11-10-22-32-28(34)19-20-29(35)36)30(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,13-18H,10-12,19-24,31H2,(H,32,34)(H,35,36).
What are the key properties of 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid?
4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid has a molecular weight of 487.64 g/mol, XLogP of 4.39, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-aminopropyl(trityl)amino]butylamino]-4-oxobutanoic acid is sourced from PubChem (CID 101161176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).