4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid

C17H24N4O5 — CID 122079897

IUPAC4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H24N4O5/c22-15(23)4-1-9-18-16(24)20-12-5-7-13(8-6-12)21-17(25)19-11-14-3-2-10-26-14/h5-8,14H,1-4,9-11H2,(H,22,23)(H2,18,20,24)(H2,19,21,25)
InChIKeyLJZYWQUIIJXJGH-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.97
Rot. Bonds8

About 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid

4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid (PubChem CID 122079897) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
PubChem CID122079897
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H24N4O5/c22-15(23)4-1-9-18-16(24)20-12-5-7-13(8-6-12)21-17(25)19-11-14-3-2-10-26-14/h5-8,14H,1-4,9-11H2,(H,22,23)(H2,18,20,24)(H2,19,21,25)
InChIKeyLJZYWQUIIJXJGH-UHFFFAOYSA-N
XLogP1.97
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
2-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974690
6-(oxan-2-ylmethylcarbamoylamino)hexanoic acid
CID 55013881
3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
CID 122079855
1-cyclohexyl-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 134039404
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-4-phenoxybutanamide
CID 55527219
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
1-(3-indol-1-ylpropyl)-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 78882935
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
2-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119701961
4-iodo-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 55527587

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid (CID 122079897) is 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid?
The InChIKey is LJZYWQUIIJXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c22-15(23)4-1-9-18-16(24)20-12-5-7-13(8-6-12)21-17(25)19-11-14-3-2-10-26-14/h5-8,14H,1-4,9-11H2,(H,22,23)(H2,18,20,24)(H2,19,21,25).
What are the key properties of 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid?
4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid has a molecular weight of 364.40 g/mol, XLogP of 1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122079897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).