3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid

C13H17ClN2O4 — CID 82320174

IUPAC3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCC(=O)O)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-9(13(19)20)8-16(6-2-3-12(17)18)11-5-4-10(14)7-15-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyMNUPUOOAHVHPOL-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.13
Rot. Bonds8

About 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid

3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 82320174) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID82320174
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCC(=O)O)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-9(13(19)20)8-16(6-2-3-12(17)18)11-5-4-10(14)7-15-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyMNUPUOOAHVHPOL-UHFFFAOYSA-N
XLogP2.13
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82320041
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]propanoic acid
CID 82319315
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317128
3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
CID 62825947
3-[ethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 66279259
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
3-[2-methylpropyl-(5-methyl-2-pyridinyl)amino]propanoic acid
CID 82319305
3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319483
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
2-methyl-3-[(5-methyl-2-pyridinyl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82319778
4-[(5-fluoro-2-pyridinyl)-methylamino]butanoic acid
CID 83835208

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid (CID 82320174) is 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid is CC(CN(CCCC(=O)O)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is MNUPUOOAHVHPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(13(19)20)8-16(6-2-3-12(17)18)11-5-4-10(14)7-15-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82320174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).