(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H24N2O3S — CID 70622433

IUPAC(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCCN[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C14H24N2O3S/c1-5-6-7-8-15-14(4)11(19)16-9(10(17)18)13(2,3)20-12(14)16/h9,12,15H,5-8H2,1-4H3,(H,17,18)/t9-,12+,14-/m0/s1
InChIKeyVQTADUXIVHFVFM-BHYNMZESSA-N
MW300.42 g/mol
LogP1.67
Rot. Bonds6

About (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70622433) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70622433
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCCN[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C14H24N2O3S/c1-5-6-7-8-15-14(4)11(19)16-9(10(17)18)13(2,3)20-12(14)16/h9,12,15H,5-8H2,1-4H3,(H,17,18)/t9-,12+,14-/m0/s1
InChIKeyVQTADUXIVHFVFM-BHYNMZESSA-N
XLogP1.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990
(2S,5R,6S)-6-(butylamino)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88833052
(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802169
(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56631702
(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
(2S,5R,6S)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88832581
(2S,5R)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54440093
(2S,5R,6S)-6-[[2-[4-(aminomethoxy)phenyl]acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602277
(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602520
(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54137920
(2S,5R,6S)-6-acetamido-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70604102

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70622433) is (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCCN[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VQTADUXIVHFVFM-BHYNMZESSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-5-6-7-8-15-14(4)11(19)16-9(10(17)18)13(2,3)20-12(14)16/h9,12,15H,5-8H2,1-4H3,(H,17,18)/t9-,12+,14-/m0/s1.
What are the key properties of (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70622433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).