4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid

C14H22N2O5 — CID 123154038

IUPAC4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid
SMILESCC(C=CC(=O)O)NC(=O)C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O5/c1-9(5-6-11(17)18)15-12(19)10-7-8-16(10)13(20)21-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyOYXONDKJGSSZIH-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.14
Rot. Bonds4

About 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid (PubChem CID 123154038) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid
PubChem CID123154038
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid
SMILESCC(C=CC(=O)O)NC(=O)C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O5/c1-9(5-6-11(17)18)15-12(19)10-7-8-16(10)13(20)21-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyOYXONDKJGSSZIH-UHFFFAOYSA-N
XLogP1.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.14
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

tert-butyl (2R)-2-(hydrazinecarbonyl)azetidine-1-carboxylate
CID 129408107
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid
CID 161309347
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971296
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl 2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175147411
(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
CID 159677227
tert-butyl (2S)-2-[(E,3R)-6-methoxy-3-(2-methylpropyl)-6-oxohex-4-enoyl]piperidine-1-carboxylate;(E,4R)-6-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-oxoethyl]hept-2-enoic acid
CID 158047118
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid (CID 123154038) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid is CC(C=CC(=O)O)NC(=O)C1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid?
The InChIKey is OYXONDKJGSSZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-9(5-6-11(17)18)15-12(19)10-7-8-16(10)13(20)21-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid?
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid is sourced from PubChem (CID 123154038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).