3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid

C23H30N4O5 — CID 70087984

IUPAC3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
SMILESCCC(NC(C)=O)N(CCC(=O)O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C23H30N4O5/c1-5-21(24-16(3)28)27(13-12-22(29)30)17-10-11-19(20(14-17)32-4)26-23(31)25-18-9-7-6-8-15(18)2/h6-11,14,21H,5,12-13H2,1-4H3,(H,24,28)(H,29,30)(H2,25,26,31)
InChIKeyKJWKJKWQILVULO-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.80
Rot. Bonds10

About 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid

3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid (PubChem CID 70087984) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
PubChem CID70087984
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
SMILESCCC(NC(C)=O)N(CCC(=O)O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C23H30N4O5/c1-5-21(24-16(3)28)27(13-12-22(29)30)17-10-11-19(20(14-17)32-4)26-23(31)25-18-9-7-6-8-15(18)2/h6-11,14,21H,5,12-13H2,1-4H3,(H,24,28)(H,29,30)(H2,25,26,31)
InChIKeyKJWKJKWQILVULO-UHFFFAOYSA-N
XLogP3.80
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
CID 70077931
3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
CID 57031354
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid
CID 70088560
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991
4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
CID 54199386
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]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
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 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid?
The IUPAC name of 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid (CID 70087984) is 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid.
What is the SMILES notation for 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid?
The canonical SMILES for 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid is CCC(NC(C)=O)N(CCC(=O)O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1.
What is the InChIKey of 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid?
The InChIKey is KJWKJKWQILVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-5-21(24-16(3)28)27(13-12-22(29)30)17-10-11-19(20(14-17)32-4)26-23(31)25-18-9-7-6-8-15(18)2/h6-11,14,21H,5,12-13H2,1-4H3,(H,24,28)(H,29,30)(H2,25,26,31).
What are the key properties of 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid?
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid is sourced from PubChem (CID 70087984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).