4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid

C10H12ClN3O3 — CID 122058630

IUPAC4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid
SMILESNC(=O)c1cnc(NCCCC(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClN3O3/c11-7-4-6(9(12)17)5-14-10(7)13-3-1-2-8(15)16/h4-5H,1-3H2,(H2,12,17)(H,13,14)(H,15,16)
InChIKeyKJEXNAFUUDADGF-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.11
Rot. Bonds6

About 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid

4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid (PubChem CID 122058630) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid
PubChem CID122058630
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid
SMILESNC(=O)c1cnc(NCCCC(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClN3O3/c11-7-4-6(9(12)17)5-14-10(7)13-3-1-2-8(15)16/h4-5H,1-3H2,(H2,12,17)(H,13,14)(H,15,16)
InChIKeyKJEXNAFUUDADGF-UHFFFAOYSA-N
XLogP1.11
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
5-chloro-6-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]pyridine-3-carboxamide
CID 133308115
5-chloro-6-[(2-methyl-2-methylsulfanylpropyl)amino]pyridine-3-carboxamide
CID 133327417
6-[(4-bromophenyl)methylamino]-5-chloropyridine-3-carboxamide
CID 133292879
5-chloro-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carboxamide
CID 133325951
N-(5-amino-5-oxopentyl)-5-chloro-6-(propylamino)pyridine-3-carboxamide
CID 106241047
6-[(1-benzylcyclopropyl)methylamino]-5-chloropyridine-3-carboxamide
CID 133395258
5-chloro-6-[(4-hydroxyoxan-4-yl)methylamino]pyridine-3-carboxamide
CID 133294647
5-chloro-6-[2-(thiophen-2-ylsulfonylamino)ethylamino]pyridine-3-carboxamide
CID 133397446
5-chloro-6-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]pyridine-3-carboxamide
CID 133375865
5-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]pyridine-3-carboxamide
CID 47059518
5-chloro-6-[(1-phenylpyrazol-3-yl)methylamino]pyridine-3-carboxamide
CID 133277831

Frequently Asked Questions

What is the IUPAC name of 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid?
The IUPAC name of 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid (CID 122058630) is 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid is NC(=O)c1cnc(NCCCC(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid?
The InChIKey is KJEXNAFUUDADGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-7-4-6(9(12)17)5-14-10(7)13-3-1-2-8(15)16/h4-5H,1-3H2,(H2,12,17)(H,13,14)(H,15,16).
What are the key properties of 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid?
4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid has a molecular weight of 257.68 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 122058630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).