2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid

C13H17N3O4 — CID 65345815

IUPAC2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
SMILESNC(=O)CCCNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17N3O4/c14-11(17)5-2-6-15-13(20)16-10-4-1-3-9(7-10)8-12(18)19/h1,3-4,7H,2,5-6,8H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyFQZFIKSZRIMAKD-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.70
Rot. Bonds7

About 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid

2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid (PubChem CID 65345815) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
PubChem CID65345815
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
SMILESNC(=O)CCCNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17N3O4/c14-11(17)5-2-6-15-13(20)16-10-4-1-3-9(7-10)8-12(18)19/h1,3-4,7H,2,5-6,8H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyFQZFIKSZRIMAKD-UHFFFAOYSA-N
XLogP0.70
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
2-[3-[2-(methylsulfamoyl)ethylcarbamoylamino]phenyl]acetic acid
CID 106340736
7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
CID 142971425
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
2-[3-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 65345773
3-[(3-aminophenyl)carbamoylamino]propanamide
CID 43553830
2-[3-(cyclobutylmethylcarbamoylamino)phenyl]acetic acid
CID 65345766
2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid
CID 65345675
2-[3-(furan-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 65345977
2-(3-hydrazinylphenyl)acetic acid
CID 57090948

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid (CID 65345815) is 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid is NC(=O)CCCNC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is FQZFIKSZRIMAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-11(17)5-2-6-15-13(20)16-10-4-1-3-9(7-10)8-12(18)19/h1,3-4,7H,2,5-6,8H2,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid?
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 65345815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).