4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid

C13H17NO4 — CID 60782858

IUPAC4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
SMILESCOC(=O)c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-18-13(17)11-6-4-10(5-7-11)9-14-8-2-3-12(15)16/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyUOYFPCCOICKUQT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.43
Rot. Bonds7

About 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid

4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid (PubChem CID 60782858) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
PubChem CID60782858
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
SMILESCOC(=O)c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-18-13(17)11-6-4-10(5-7-11)9-14-8-2-3-12(15)16/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyUOYFPCCOICKUQT-UHFFFAOYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid (CID 60782858) is 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid is COC(=O)c1ccc(CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid?
The InChIKey is UOYFPCCOICKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-13(17)11-6-4-10(5-7-11)9-14-8-2-3-12(15)16/h4-7,14H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid?
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 60782858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).