2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid

C11H18N2O3 — CID 116676994

IUPAC2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C(C)C)=C1CNC1
InChIInChI=1S/C11H18N2O3/c1-7(2)13(6-10(14)15)11(16)8(3)9-4-12-5-9/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyKSUAFUYTCNUXKZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.23
Rot. Bonds4

About 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid

2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 116676994) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid
PubChem CID116676994
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C(C)C)=C1CNC1
InChIInChI=1S/C11H18N2O3/c1-7(2)13(6-10(14)15)11(16)8(3)9-4-12-5-9/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyKSUAFUYTCNUXKZ-UHFFFAOYSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-2-(azetidin-3-ylidene)-N-methylpropanamide
CID 116674814
2-(azetidin-3-ylidene)-N-ethyl-N-(2-methylbutyl)propanamide
CID 116678391
2-(azetidin-3-ylidene)-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide
CID 116678898
2-(azetidin-3-ylidene)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 116677915
ethyl 2-[2-(azetidin-3-ylidene)propanoyl-(2-methylpropyl)amino]acetate
CID 116676453
2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide
CID 116676646
2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid
CID 61402822
2-(azetidin-3-ylidene)-N-[2-(ethylamino)-2-oxoethyl]-N-methylpropanamide
CID 116676657
2-(azetidin-3-ylidene)-N-(2-hydroxyethyl)-N-propylpropanamide
CID 116676397
2-(azetidin-3-ylidene)-N-methyl-N-[2-(methylamino)ethyl]propanamide
CID 116678011
2-(azetidin-3-ylidene)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 116676180
2-(azetidin-3-ylidene)-N-(cyclopropylmethyl)-N-ethylpropanamide
CID 116677977

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid (CID 116676994) is 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid is CC(C(=O)N(CC(=O)O)C(C)C)=C1CNC1.
What is the InChIKey of 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is KSUAFUYTCNUXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)13(6-10(14)15)11(16)8(3)9-4-12-5-9/h7,12H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid?
2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 226.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-ylidene)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 116676994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).