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

C14H23N3O4S — CID 22877520

IUPAC(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)[C@H](CCCN)[C@H]12
InChIInChI=1S/C14H23N3O4S/c1-7(18)9-10-8(3-2-4-15)12(22-6-5-16)11(14(20)21)17(10)13(9)19/h7-10,18H,2-6,15-16H2,1H3,(H,20,21)/t7-,8-,9-,10-/m1/s1
InChIKeyHIWFBQLBAODMFR-ZYUZMQFOSA-N
MW329.42 g/mol
LogP-0.45
Rot. Bonds8

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

(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22877520) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22877520
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)[C@H](CCCN)[C@H]12
InChIInChI=1S/C14H23N3O4S/c1-7(18)9-10-8(3-2-4-15)12(22-6-5-16)11(14(20)21)17(10)13(9)19/h7-10,18H,2-6,15-16H2,1H3,(H,20,21)/t7-,8-,9-,10-/m1/s1
InChIKeyHIWFBQLBAODMFR-ZYUZMQFOSA-N
XLogP-0.45
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10401743
(4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67943243
(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741
(4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22877716
(4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10070283
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
CID 139806864
6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57104783
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54499543
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15475363
(4R,6S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126757693

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22877520) is (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)[C@H](CCCN)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HIWFBQLBAODMFR-ZYUZMQFOSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-7(18)9-10-8(3-2-4-15)12(22-6-5-16)11(14(20)21)17(10)13(9)19/h7-10,18H,2-6,15-16H2,1H3,(H,20,21)/t7-,8-,9-,10-/m1/s1.
What are the key properties of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of -0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22877520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).