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

C14H19N3O7S2 — CID 70577702

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

(5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70577702) has the molecular formula C14H19N3O7S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-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-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70577702
• Molecular Formula: C14H19N3O7S2
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.07
• IUPAC Name: (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@H](N)C(=O)NCCC(=O)O)S[C@H]12
• InChI: InChI=1S/C14H19N3O7S2/c1-5(18)8-11(22)17-9(13(23)24)14(26-12(8)17)25-4-6(15)10(21)16-3-2-7(19)20/h5-6,8,12,18H,2-4,15H2,1H3,(H,16,21)(H,19,20)(H,23,24)/t5?,6-,8-,12+/m0/s1
• InChIKey: HKOUROLREPZSSI-VEZJHZHWSA-N
• XLogP: -1.20
• TPSA: 170.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-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-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70577702) is (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-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-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-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-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@H](N)C(=O)NCCC(=O)O)S[C@H]12.

What is the InChIKey of (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HKOUROLREPZSSI-VEZJHZHWSA-N. The full InChI is InChI=1S/C14H19N3O7S2/c1-5(18)8-11(22)17-9(13(23)24)14(26-12(8)17)25-4-6(15)10(21)16-3-2-7(19)20/h5-6,8,12,18H,2-4,15H2,1H3,(H,16,21)(H,19,20)(H,23,24)/t5?,6-,8-,12+/m0/s1.

What are the key properties of (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of -1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70577702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).