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

C25H34N4O5 — CID 54199386

IUPAC4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
SMILESCCCN(CC(C)CC(=O)O)N(C(C)=O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C25H34N4O5/c1-6-13-28(16-17(2)14-24(31)32)29(19(4)30)20-11-12-22(23(15-20)34-5)27-25(33)26-21-10-8-7-9-18(21)3/h7-12,15,17H,6,13-14,16H2,1-5H3,(H,31,32)(H2,26,27,33)
InChIKeyPODBOAOSXJHBCP-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.74
Rot. Bonds11

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

4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid (PubChem CID 54199386) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
PubChem CID54199386
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
SMILESCCCN(CC(C)CC(=O)O)N(C(C)=O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C25H34N4O5/c1-6-13-28(16-17(2)14-24(31)32)29(19(4)30)20-11-12-22(23(15-20)34-5)27-25(33)26-21-10-8-7-9-18(21)3/h7-12,15,17H,6,13-14,16H2,1-5H3,(H,31,32)(H2,26,27,33)
InChIKeyPODBOAOSXJHBCP-UHFFFAOYSA-N
XLogP4.74
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-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

4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
CID 57296803
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
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-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
CID 57031354
3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid
CID 70088833
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 18404567
3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid
CID 70076183

Frequently Asked Questions

What is the IUPAC name of 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid (CID 54199386) is 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid is CCCN(CC(C)CC(=O)O)N(C(C)=O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1.
What is the InChIKey of 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid?
The InChIKey is PODBOAOSXJHBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-6-13-28(16-17(2)14-24(31)32)29(19(4)30)20-11-12-22(23(15-20)34-5)27-25(33)26-21-10-8-7-9-18(21)3/h7-12,15,17H,6,13-14,16H2,1-5H3,(H,31,32)(H2,26,27,33).
What are the key properties of 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid?
4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid is sourced from PubChem (CID 54199386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).