4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid

C15H19NO6 — CID 95532683

IUPAC4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
SMILESO=C(O)CCCN(CCC(=O)O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H19NO6/c17-13(18)2-1-8-16(9-7-14(19)20)12-5-3-11(4-6-12)10-15(21)22/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYJFQISUGCDAIEQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.46
Rot. Bonds10

About 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid

4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid (PubChem CID 95532683) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
PubChem CID95532683
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
SMILESO=C(O)CCCN(CCC(=O)O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H19NO6/c17-13(18)2-1-8-16(9-7-14(19)20)12-5-3-11(4-6-12)10-15(21)22/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYJFQISUGCDAIEQ-UHFFFAOYSA-N
XLogP1.46
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol
CID 159794130
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid (CID 95532683) is 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid is O=C(O)CCCN(CCC(=O)O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid?
The InChIKey is YJFQISUGCDAIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c17-13(18)2-1-8-16(9-7-14(19)20)12-5-3-11(4-6-12)10-15(21)22/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid?
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid is sourced from PubChem (CID 95532683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).