(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid

C14H22N2O8S — CID 131715085

IUPAC(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
SMILESCCOC(=O)/C=C(/C)[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C14H22N2O8S/c1-6-23-9(17)7-8(2)11-10(12(18)16(11)25(20,21)22)15-13(19)24-14(3,4)5/h7,10-11H,6H2,1-5H3,(H,15,19)(H,20,21,22)/b8-7-/t10-,11+/m0/s1
InChIKeyNBORIXZJINVDHF-MYEMAUTDSA-N
MW378.40 g/mol
LogP0.40
Rot. Bonds5

About (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 131715085) has the molecular formula C14H22N2O8S and a molecular weight of 378.40 g/mol. Its IUPAC name is (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
PubChem CID131715085
Molecular FormulaC14H22N2O8S
Molecular Weight378.40 g/mol
Exact Mass378.11
IUPAC Name(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
SMILESCCOC(=O)/C=C(/C)[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C14H22N2O8S/c1-6-23-9(17)7-8(2)11-10(12(18)16(11)25(20,21)22)15-13(19)24-14(3,4)5/h7,10-11H,6H2,1-5H3,(H,15,19)(H,20,21,22)/b8-7-/t10-,11+/m0/s1
InChIKeyNBORIXZJINVDHF-MYEMAUTDSA-N
XLogP0.40
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid
CID 131715083
(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 138531927
tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
CID 131076113
3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 19748795
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate
CID 70343880
tert-butyl N-(2-methyl-4-oxo-1-prop-2-enylazetidin-3-yl)carbamate
CID 73110709
ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
CID 155456628
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
CID 121208184
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]butanoate
CID 153328584
tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54305250
2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid
CID 70623789

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid (CID 131715085) is (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid is CCOC(=O)/C=C(/C)[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is NBORIXZJINVDHF-MYEMAUTDSA-N. The full InChI is InChI=1S/C14H22N2O8S/c1-6-23-9(17)7-8(2)11-10(12(18)16(11)25(20,21)22)15-13(19)24-14(3,4)5/h7,10-11H,6H2,1-5H3,(H,15,19)(H,20,21,22)/b8-7-/t10-,11+/m0/s1.
What are the key properties of (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 378.40 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 131715085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).