2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid

C27H32N2O10S2 — CID 88501328

IUPAC2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid
SMILESCC1CCC(C(=O)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C(O)C(=O)O)O1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H24N2O7S.C7H8O3S/c1-11-7-8-14(29-11)13(23)10-30-19-16(17(25)22(19)18(26)20(27)28)21-15(24)9-12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14,16,18-19,26H,7-10H2,1H3,(H,21,24)(H,27,28);2-5H,1H3,(H,8,9,10)/t11?,14?,16-,18?,19-;/m1./s1
InChIKeyYDBMUXAXAKLJLL-ZDLASBGYSA-N
MW608.69 g/mol
LogP1.40
Rot. Bonds10

About 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid

2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid (PubChem CID 88501328) has the molecular formula C27H32N2O10S2 and a molecular weight of 608.69 g/mol. Its IUPAC name is 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid
PubChem CID88501328
Molecular FormulaC27H32N2O10S2
Molecular Weight608.69 g/mol
Exact Mass608.15
IUPAC Name2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid
SMILESCC1CCC(C(=O)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C(O)C(=O)O)O1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H24N2O7S.C7H8O3S/c1-11-7-8-14(29-11)13(23)10-30-19-16(17(25)22(19)18(26)20(27)28)21-15(24)9-12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14,16,18-19,26H,7-10H2,1H3,(H,21,24)(H,27,28);2-5H,1H3,(H,8,9,10)/t11?,14?,16-,18?,19-;/m1./s1
InChIKeyYDBMUXAXAKLJLL-ZDLASBGYSA-N
XLogP1.40
TPSA187.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
CID 54273755
1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 86735354
2-[5-hydroxy-3-oxo-4-[(2-phenylacetyl)amino]oxazinan-2-yl]propanoic acid
CID 22561648
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
N-[(2R,3S)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]-2-phenylacetamide
CID 70467593
4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine
CID 87514386
benzene;4-methylbenzenesulfonic acid
CID 22637252
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate
CID 165043681

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid (CID 88501328) is 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid is CC1CCC(C(=O)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C(O)C(=O)O)O1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid?
The InChIKey is YDBMUXAXAKLJLL-ZDLASBGYSA-N. The full InChI is InChI=1S/C20H24N2O7S.C7H8O3S/c1-11-7-8-14(29-11)13(23)10-30-19-16(17(25)22(19)18(26)20(27)28)21-15(24)9-12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14,16,18-19,26H,7-10H2,1H3,(H,21,24)(H,27,28);2-5H,1H3,(H,8,9,10)/t11?,14?,16-,18?,19-;/m1./s1.
What are the key properties of 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid?
2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid has a molecular weight of 608.69 g/mol, XLogP of 1.40, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88501328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).