4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid

C15H22N4O4 — CID 122091932

IUPAC4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
SMILESCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C15H22N4O4/c1-3-16-14(22)18-11-7-6-10(2)12(9-11)19-15(23)17-8-4-5-13(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)(H2,16,18,22)(H2,17,19,23)
InChIKeyZBILDEOIWRTYDG-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.12
Rot. Bonds7

About 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid

4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid (PubChem CID 122091932) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
PubChem CID122091932
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
SMILESCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C15H22N4O4/c1-3-16-14(22)18-11-7-6-10(2)12(9-11)19-15(23)17-8-4-5-13(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)(H2,16,18,22)(H2,17,19,23)
InChIKeyZBILDEOIWRTYDG-UHFFFAOYSA-N
XLogP2.12
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122080070
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid
CID 122073881
4-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122085552
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid
CID 122075495
4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122075194

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid (CID 122091932) is 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid is CCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
The InChIKey is ZBILDEOIWRTYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-3-16-14(22)18-11-7-6-10(2)12(9-11)19-15(23)17-8-4-5-13(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)(H2,16,18,22)(H2,17,19,23).
What are the key properties of 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid has a molecular weight of 322.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122091932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).