4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid

C18H27N3O4 — CID 122087321

IUPAC4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid
SMILESCCCN(C(=O)c1ccccc1NC(=O)NCCCC(=O)O)C(C)C
InChIInChI=1S/C18H27N3O4/c1-4-12-21(13(2)3)17(24)14-8-5-6-9-15(14)20-18(25)19-11-7-10-16(22)23/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,22,23)(H2,19,20,25)
InChIKeyXYKAUUYMWRIRJS-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.93
Rot. Bonds9

About 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid

4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid (PubChem CID 122087321) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid
PubChem CID122087321
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid
SMILESCCCN(C(=O)c1ccccc1NC(=O)NCCCC(=O)O)C(C)C
InChIInChI=1S/C18H27N3O4/c1-4-12-21(13(2)3)17(24)14-8-5-6-9-15(14)20-18(25)19-11-7-10-16(22)23/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,22,23)(H2,19,20,25)
InChIKeyXYKAUUYMWRIRJS-UHFFFAOYSA-N
XLogP2.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid
CID 122087315
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
N-pentyl-N-propan-2-yl-2-(propylamino)benzamide
CID 62174124
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
4-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoylamino]butanoic acid
CID 122086913
1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 43210707
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid (CID 122087321) is 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid is CCCN(C(=O)c1ccccc1NC(=O)NCCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
The InChIKey is XYKAUUYMWRIRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-12-21(13(2)3)17(24)14-8-5-6-9-15(14)20-18(25)19-11-7-10-16(22)23/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,22,23)(H2,19,20,25).
What are the key properties of 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid has a molecular weight of 349.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122087321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).