but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid

C16H19N3O5 — CID 177153262

IUPACbut-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESC#CCC.C/C=N\N1Cc2ccoc2C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C12H13N3O5.C4H6/c1-2-14-15-6-7-3-4-20-11(7)10(18)9(15)12(19)13-5-8(16)17;1-3-4-2/h2-4,18H,5-6H2,1H3,(H,13,19)(H,16,17);1H,4H2,2H3/b14-2-;
InChIKeyINKVMYCEPKBRMV-ZGOGLGJNSA-N
MW333.34 g/mol
LogP1.56
Rot. Bonds4

About but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid

but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid (PubChem CID 177153262) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Namebut-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid
PubChem CID177153262
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namebut-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESC#CCC.C/C=N\N1Cc2ccoc2C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C12H13N3O5.C4H6/c1-2-14-15-6-7-3-4-20-11(7)10(18)9(15)12(19)13-5-8(16)17;1-3-4-2/h2-4,18H,5-6H2,1H3,(H,13,19)(H,16,17);1H,4H2,2H3/b14-2-;
InChIKeyINKVMYCEPKBRMV-ZGOGLGJNSA-N
XLogP1.56
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The IUPAC name of but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid (CID 177153262) is but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The canonical SMILES for but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid is C#CCC.C/C=N\N1Cc2ccoc2C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The InChIKey is INKVMYCEPKBRMV-ZGOGLGJNSA-N. The full InChI is InChI=1S/C12H13N3O5.C4H6/c1-2-14-15-6-7-3-4-20-11(7)10(18)9(15)12(19)13-5-8(16)17;1-3-4-2/h2-4,18H,5-6H2,1H3,(H,13,19)(H,16,17);1H,4H2,2H3/b14-2-;.
What are the key properties of but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid has a molecular weight of 333.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;2-[[5-[(Z)-ethylideneamino]-7-hydroxy-4H-furo[3,2-c]pyridine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).