(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H39NO7S — CID 54155464

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCCCCCCCC(=O)O[C@@H](C(C)C)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C23H39NO7S/c1-6-7-8-9-10-11-12-13-14-16(25)31-18(15(2)3)17-20(26)24-19(22(27)28)23(4,5)32(29,30)21(17)24/h15,17-19,21H,6-14H2,1-5H3,(H,27,28)/t17-,18+,19+,21-/m1/s1
InChIKeyOKSZHMWQYRPSLL-XODKDNOYSA-N
MW473.63 g/mol
LogP3.53
Rot. Bonds13

About (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54155464) has the molecular formula C23H39NO7S and a molecular weight of 473.63 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54155464
Molecular FormulaC23H39NO7S
Molecular Weight473.63 g/mol
Exact Mass473.24
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCCCCCCCC(=O)O[C@@H](C(C)C)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C23H39NO7S/c1-6-7-8-9-10-11-12-13-14-16(25)31-18(15(2)3)17-20(26)24-19(22(27)28)23(4,5)32(29,30)21(17)24/h15,17-19,21H,6-14H2,1-5H3,(H,27,28)/t17-,18+,19+,21-/m1/s1
InChIKeyOKSZHMWQYRPSLL-XODKDNOYSA-N
XLogP3.53
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566196
(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70469752
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-methylbutan-2-yl icosanoate
CID 58052123
2,4-dimethylpentan-3-yl decanoate
CID 58052157
(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319355
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
(2S,5R,6R)-6-[1-hydroxy-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 52918095
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54155464) is (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCCCCCCCC(=O)O[C@@H](C(C)C)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OKSZHMWQYRPSLL-XODKDNOYSA-N. The full InChI is InChI=1S/C23H39NO7S/c1-6-7-8-9-10-11-12-13-14-16(25)31-18(15(2)3)17-20(26)24-19(22(27)28)23(4,5)32(29,30)21(17)24/h15,17-19,21H,6-14H2,1-5H3,(H,27,28)/t17-,18+,19+,21-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 473.63 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54155464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).