(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H21N3O5S — CID 70555274

IUPAC(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-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(SC(N)CC(=O)N(C)C)C[C@H]12
InChIInChI=1S/C14H21N3O5S/c1-6(18)11-7-4-8(12(14(21)22)17(7)13(11)20)23-9(15)5-10(19)16(2)3/h6-7,9,11,18H,4-5,15H2,1-3H3,(H,21,22)/t6-,7+,9?,11+/m0/s1
InChIKeyPHDKWWYZWYWKHC-ABSDEFAOSA-N
MW343.41 g/mol
LogP-0.61
Rot. Bonds6

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

(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70555274) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70555274
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-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(SC(N)CC(=O)N(C)C)C[C@H]12
InChIInChI=1S/C14H21N3O5S/c1-6(18)11-7-4-8(12(14(21)22)17(7)13(11)20)23-9(15)5-10(19)16(2)3/h6-7,9,11,18H,4-5,15H2,1-3H3,(H,21,22)/t6-,7+,9?,11+/m0/s1
InChIKeyPHDKWWYZWYWKHC-ABSDEFAOSA-N
XLogP-0.61
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
3-(3-aminobut-1-enylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70520207
(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
CID 71749470
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794170
(5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57257247
(5R,6S)-3-[(3S,5S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842660

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70555274) is (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-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(SC(N)CC(=O)N(C)C)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PHDKWWYZWYWKHC-ABSDEFAOSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-6(18)11-7-4-8(12(14(21)22)17(7)13(11)20)23-9(15)5-10(19)16(2)3/h6-7,9,11,18H,4-5,15H2,1-3H3,(H,21,22)/t6-,7+,9?,11+/m0/s1.
What are the key properties of (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70555274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).