3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid

C14H20N2O4 — CID 68738006

IUPAC3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c17-13(18)5-7-15-9-11-1-2-12(4-3-11)10-16-8-6-14(19)20/h1-4,15-16H,5-10H2,(H,17,18)(H,19,20)
InChIKeyOANSRPTUHQCNSG-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.82
Rot. Bonds10

About 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid

3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid (PubChem CID 68738006) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
PubChem CID68738006
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c17-13(18)5-7-15-9-11-1-2-12(4-3-11)10-16-8-6-14(19)20/h1-4,15-16H,5-10H2,(H,17,18)(H,19,20)
InChIKeyOANSRPTUHQCNSG-UHFFFAOYSA-N
XLogP0.82
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
CID 89097101
3-[4-(propylaminomethyl)phenyl]propanoic acid
CID 59131307
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
CID 43466403
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
3-(1-benzofuran-5-ylmethylamino)propanoic acid
CID 139017040
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid (CID 68738006) is 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid?
The InChIKey is OANSRPTUHQCNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-13(18)5-7-15-9-11-1-2-12(4-3-11)10-16-8-6-14(19)20/h1-4,15-16H,5-10H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid?
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 68738006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).