(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid

C13H22N2O4 — CID 168737478

IUPAC(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid
SMILESCN[C@@H](CC=C1CN(C(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-7-9(8-15)5-6-10(14-4)11(16)17/h5,10,14H,6-8H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyFALKOAUXALJOLY-JTQLQIEISA-N
MW270.33 g/mol
LogP1.23
Rot. Bonds4

About (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid

(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid (PubChem CID 168737478) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid
PubChem CID168737478
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid
SMILESCN[C@@H](CC=C1CN(C(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-7-9(8-15)5-6-10(14-4)11(16)17/h5,10,14H,6-8H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyFALKOAUXALJOLY-JTQLQIEISA-N
XLogP1.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 153393635
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-carbamoyliminoazetidine-1-carboxylate
CID 162513112
tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate
CID 170613139
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid?
The IUPAC name of (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid (CID 168737478) is (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid is CN[C@@H](CC=C1CN(C(=O)OC(C)(C)C)C1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid?
The InChIKey is FALKOAUXALJOLY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-7-9(8-15)5-6-10(14-4)11(16)17/h5,10,14H,6-8H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid?
(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid is sourced from PubChem (CID 168737478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).