(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid

C12H18N2O5 — CID 107824205

IUPAC(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C(C)=C1CNC1)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-7(8-5-13-6-8)11(16)14-9(12(17)18)3-4-10(15)19-2/h9,13H,3-6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyCHCGSBBOLVSQPU-VIFPVBQESA-N
MW270.28 g/mol
LogP-0.57
Rot. Bonds6

About (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107824205) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID107824205
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C(C)=C1CNC1)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-7(8-5-13-6-8)11(16)14-9(12(17)18)3-4-10(15)19-2/h9,13H,3-6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyCHCGSBBOLVSQPU-VIFPVBQESA-N
XLogP-0.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
CID 114004611
(2R)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826516
5-methoxy-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 82786150
(2S)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826517
(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114005134
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid
CID 116678180
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid (CID 107824205) is (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)C(C)=C1CNC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is CHCGSBBOLVSQPU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O5/c1-7(8-5-13-6-8)11(16)14-9(12(17)18)3-4-10(15)19-2/h9,13H,3-6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 270.28 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107824205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).