3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid

C14H21N3O3 — CID 115340770

IUPAC3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
SMILESCNCCCNC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-15-9-2-10-16-14(20)17-12-6-3-11(4-7-12)5-8-13(18)19/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyRLKNQMIKBHKIPY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.43
Rot. Bonds8

About 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid

3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid (PubChem CID 115340770) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
PubChem CID115340770
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
SMILESCNCCCNC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-15-9-2-10-16-14(20)17-12-6-3-11(4-7-12)5-8-13(18)19/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyRLKNQMIKBHKIPY-UHFFFAOYSA-N
XLogP1.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.43
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

4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
CID 115340942
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
3-[4-(butylcarbamoylamino)phenyl]propanamide
CID 91054834
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340854
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid (CID 115340770) is 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid is CNCCCNC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid?
The InChIKey is RLKNQMIKBHKIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15-9-2-10-16-14(20)17-12-6-3-11(4-7-12)5-8-13(18)19/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid?
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115340770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).