2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid

C15H17N3O4 — CID 167977999

IUPAC2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/C(=O)NCc1cccnc1)C1CC1
InChIInChI=1S/C15H17N3O4/c19-13(17-9-11-2-1-7-16-8-11)5-6-14(20)18(10-15(21)22)12-3-4-12/h1-2,5-8,12H,3-4,9-10H2,(H,17,19)(H,21,22)/b6-5+
InChIKeyOMSCSLIATFVCGC-AATRIKPKSA-N
MW303.32 g/mol
LogP0.33
Rot. Bonds7

About 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid

2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid (PubChem CID 167977999) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid
PubChem CID167977999
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/C(=O)NCc1cccnc1)C1CC1
InChIInChI=1S/C15H17N3O4/c19-13(17-9-11-2-1-7-16-8-11)5-6-14(20)18(10-15(21)22)12-3-4-12/h1-2,5-8,12H,3-4,9-10H2,(H,17,19)(H,21,22)/b6-5+
InChIKeyOMSCSLIATFVCGC-AATRIKPKSA-N
XLogP0.33
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl(pyridin-3-ylmethylcarbamoyl)amino]acetic acid
CID 63645773
(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 167883244
N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 71321108
(2E,4E)-N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 13405147
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
2-[cycloheptyl(pyridin-3-ylmethyl)amino]acetic acid
CID 46993000
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid (CID 167977999) is 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid is O=C(O)CN(C(=O)/C=C/C(=O)NCc1cccnc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid?
The InChIKey is OMSCSLIATFVCGC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-13(17-9-11-2-1-7-16-8-11)5-6-14(20)18(10-15(21)22)12-3-4-12/h1-2,5-8,12H,3-4,9-10H2,(H,17,19)(H,21,22)/b6-5+.
What are the key properties of 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid?
2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid has a molecular weight of 303.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid is sourced from PubChem (CID 167977999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).