2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid

C16H25N3O7S2 — CID 4838260

IUPAC2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)O
InChIInChI=1S/C16H25N3O7S2/c1-8(13(21)18-9(15(23)24)5-6-27-4)17-14(22)12-16(2,3)28(25,26)11-7-10(20)19(11)12/h8-9,11-12H,5-7H2,1-4H3,(H,17,22)(H,18,21)(H,23,24)
InChIKeySLGWHDGKDRFPJI-UHFFFAOYSA-N
MW435.52 g/mol
LogP-1.05
Rot. Bonds8

About 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 4838260) has the molecular formula C16H25N3O7S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID4838260
Molecular FormulaC16H25N3O7S2
Molecular Weight435.52 g/mol
Exact Mass435.11
IUPAC Name2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)O
InChIInChI=1S/C16H25N3O7S2/c1-8(13(21)18-9(15(23)24)5-6-27-4)17-14(22)12-16(2,3)28(25,26)11-7-10(20)19(11)12/h8-9,11-12H,5-7H2,1-4H3,(H,17,22)(H,18,21)(H,23,24)
InChIKeySLGWHDGKDRFPJI-UHFFFAOYSA-N
XLogP-1.05
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
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
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-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4838516
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 43353443
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 4965068
2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18490257
(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 104906138
4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
CID 4966110
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
iodomethyl 3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12834305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 4838260) is 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SLGWHDGKDRFPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O7S2/c1-8(13(21)18-9(15(23)24)5-6-27-4)17-14(22)12-16(2,3)28(25,26)11-7-10(20)19(11)12/h8-9,11-12H,5-7H2,1-4H3,(H,17,22)(H,18,21)(H,23,24).
What are the key properties of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 435.52 g/mol, XLogP of -1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4838260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).