4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid

C25H34N4O5 — CID 57296803

IUPAC4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
SMILESCOc1cc(N(CCCNC(C)=O)CC(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C25H34N4O5/c1-17(14-24(31)32)16-29(13-7-12-26-19(3)30)20-10-11-22(23(15-20)34-4)28-25(33)27-21-9-6-5-8-18(21)2/h5-6,8-11,15,17H,7,12-14,16H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,33)
InChIKeyDDKUCTNJGAAOBG-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.09
Rot. Bonds12

About 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid

4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid (PubChem CID 57296803) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
PubChem CID57296803
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
SMILESCOc1cc(N(CCCNC(C)=O)CC(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C25H34N4O5/c1-17(14-24(31)32)16-29(13-7-12-26-19(3)30)20-10-11-22(23(15-20)34-4)28-25(33)27-21-9-6-5-8-18(21)2/h5-6,8-11,15,17H,7,12-14,16H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,33)
InChIKeyDDKUCTNJGAAOBG-UHFFFAOYSA-N
XLogP4.09
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
CID 57031354
4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
CID 54199386
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 18404567
3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 54341410
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid
CID 70086070

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid?
The IUPAC name of 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid (CID 57296803) is 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid?
The canonical SMILES for 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid is COc1cc(N(CCCNC(C)=O)CC(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid?
The InChIKey is DDKUCTNJGAAOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-17(14-24(31)32)16-29(13-7-12-26-19(3)30)20-10-11-22(23(15-20)34-4)28-25(33)27-21-9-6-5-8-18(21)2/h5-6,8-11,15,17H,7,12-14,16H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,33).
What are the key properties of 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid?
4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.09, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid is sourced from PubChem (CID 57296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).