(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid

C14H22N2O6S — CID 126417500

IUPAC(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C(=O)O
InChIInChI=1S/C14H22N2O6S/c1-5-7(2)10(13(19)20)15-12(18)11-14(3,4)23(21,22)9-6-8(17)16(9)11/h7,9-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t7-,9+,10-,11+/m0/s1
InChIKeyGGRJPPILYOBWSV-CDEVMZEPSA-N
MW346.41 g/mol
LogP-0.26
Rot. Bonds5

About (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 126417500) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID126417500
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C(=O)O
InChIInChI=1S/C14H22N2O6S/c1-5-7(2)10(13(19)20)15-12(18)11-14(3,4)23(21,22)9-6-8(17)16(9)11/h7,9-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t7-,9+,10-,11+/m0/s1
InChIKeyGGRJPPILYOBWSV-CDEVMZEPSA-N
XLogP-0.26
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4964990
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4868600
1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 4964269
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4839279
N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4966335
(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
CID 106703216
N-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4837715
2-[(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)amino]-3-methylpentanoic acid
CID 43356547
cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065140
(2S,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoic acid
CID 7094693
(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 135454763

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid (CID 126417500) is (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is GGRJPPILYOBWSV-CDEVMZEPSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-5-7(2)10(13(19)20)15-12(18)11-14(3,4)23(21,22)9-6-8(17)16(9)11/h7,9-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t7-,9+,10-,11+/m0/s1.
What are the key properties of (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 346.41 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 126417500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).