4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid

C16H21NO6 — CID 22144161

IUPAC4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid
SMILESCC(C)CCN(C(=O)O)C(Cc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-10(2)7-8-17(16(22)23)13(15(20)21)9-11-3-5-12(6-4-11)14(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyLEGDXBBDHPBSIE-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.41
Rot. Bonds8

About 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid

4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid (PubChem CID 22144161) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid
PubChem CID22144161
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid
SMILESCC(C)CCN(C(=O)O)C(Cc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-10(2)7-8-17(16(22)23)13(15(20)21)9-11-3-5-12(6-4-11)14(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyLEGDXBBDHPBSIE-UHFFFAOYSA-N
XLogP2.41
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
CID 167283540
4-(6-methylheptyl)benzoic acid
CID 70349425
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate
CID 172595089
ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate
CID 172595063
4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
CID 106454629

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid (CID 22144161) is 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid is CC(C)CCN(C(=O)O)C(Cc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid?
The InChIKey is LEGDXBBDHPBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-10(2)7-8-17(16(22)23)13(15(20)21)9-11-3-5-12(6-4-11)14(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid?
4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 22144161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).