(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H22N2O4S2 — CID 18599277

IUPAC(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSCCCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C14H22N2O4S2/c1-7(17)9-12(18)16-10(14(19)20)11(22-13(9)16)8(15)5-3-4-6-21-2/h7-9,13,17H,3-6,15H2,1-2H3,(H,19,20)/t7?,8-,9+,13-/m1/s1
InChIKeyBSXUOKIYDQTVNJ-OGHMWXRISA-N
MW346.47 g/mol
LogP1.06
Rot. Bonds8

About (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18599277) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18599277
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSCCCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C14H22N2O4S2/c1-7(17)9-12(18)16-10(14(19)20)11(22-13(9)16)8(15)5-3-4-6-21-2/h7-9,13,17H,3-6,15H2,1-2H3,(H,19,20)/t7?,8-,9+,13-/m1/s1
InChIKeyBSXUOKIYDQTVNJ-OGHMWXRISA-N
XLogP1.06
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70512886
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(triazol-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70457879
(5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22826547
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18599277) is (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSCCCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BSXUOKIYDQTVNJ-OGHMWXRISA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-7(17)9-12(18)16-10(14(19)20)11(22-13(9)16)8(15)5-3-4-6-21-2/h7-9,13,17H,3-6,15H2,1-2H3,(H,19,20)/t7?,8-,9+,13-/m1/s1.
What are the key properties of (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18599277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).