methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate

C13H15N3O3 — CID 107523903

IUPACmethyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ncccc1C#CCN
InChIInChI=1S/C13H15N3O3/c1-19-11(17)6-9-16-13(18)12-10(4-2-7-14)5-3-8-15-12/h3,5,8H,6-7,9,14H2,1H3,(H,16,18)
InChIKeyBKBISIDIDRIJIX-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.32
Rot. Bonds4

About methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate

methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate (PubChem CID 107523903) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
PubChem CID107523903
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ncccc1C#CCN
InChIInChI=1S/C13H15N3O3/c1-19-11(17)6-9-16-13(18)12-10(4-2-7-14)5-3-8-15-12/h3,5,8H,6-7,9,14H2,1H3,(H,16,18)
InChIKeyBKBISIDIDRIJIX-UHFFFAOYSA-N
XLogP-0.32
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-2-carboxamide
CID 107524732
3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide
CID 107524783
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminoprop-1-ynyl)pyridine-2-carboxamide
CID 106240712
3-(3-aminoprop-1-ynyl)-N-(5-methylhexyl)pyridine-2-carboxamide
CID 107524648
3-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-2-carboxamide
CID 106049558
3-(3-aminoprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]pyridine-2-carboxamide
CID 106342128
3-(3-aminoprop-1-ynyl)-N-benzylpyridine-2-carboxamide
CID 107523440
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)propyl]pyridine-2-carboxamide
CID 107524221
3-(3-aminoprop-1-ynyl)-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
CID 107524482
3-(3-aminoprop-1-ynyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 107524399
ethyl 2-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
CID 107524020
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)pyridine-2-carboxamide
CID 107524757

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate (CID 107523903) is methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ncccc1C#CCN.
What is the InChIKey of methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate?
The InChIKey is BKBISIDIDRIJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-11(17)6-9-16-13(18)12-10(4-2-7-14)5-3-8-15-12/h3,5,8H,6-7,9,14H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate?
methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate has a molecular weight of 261.28 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 107523903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).