3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid

C11H14ClN3O4 — CID 122016249

IUPAC3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
SMILESCOc1ncc(CNC(=O)NCCC(=O)O)cc1Cl
InChIInChI=1S/C11H14ClN3O4/c1-19-10-8(12)4-7(5-14-10)6-15-11(18)13-3-2-9(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyDCKJCSMTLYPQPL-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.02
Rot. Bonds6

About 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid

3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid (PubChem CID 122016249) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
PubChem CID122016249
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
SMILESCOc1ncc(CNC(=O)NCCC(=O)O)cc1Cl
InChIInChI=1S/C11H14ClN3O4/c1-19-10-8(12)4-7(5-14-10)6-15-11(18)13-3-2-9(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyDCKJCSMTLYPQPL-UHFFFAOYSA-N
XLogP1.02
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-6-methoxy-3-pyridinyl)butanoic acid
CID 83893919
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016251
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
N-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-6-oxa-9-azaspiro[3.6]decane-9-carboxamide
CID 128687065
6-[(6-methyl-3-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62995104
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[[5-chloro-6-(2-methoxyethoxy)-3-pyridinyl]methyl]ethanamine
CID 62290358
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid (CID 122016249) is 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid is COc1ncc(CNC(=O)NCCC(=O)O)cc1Cl.
What is the InChIKey of 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid?
The InChIKey is DCKJCSMTLYPQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-19-10-8(12)4-7(5-14-10)6-15-11(18)13-3-2-9(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)(H2,13,15,18).
What are the key properties of 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid?
3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid has a molecular weight of 287.70 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122016249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).