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

C15H17N3O4S — CID 57084280

IUPAC(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CNc3ccc(N)cc3)S[C@H]12
InChIInChI=1S/C15H17N3O4S/c1-7(19)11-13(20)18-12(15(21)22)10(23-14(11)18)6-17-9-4-2-8(16)3-5-9/h2-5,7,11,14,17,19H,6,16H2,1H3,(H,21,22)/t7-,11+,14-/m1/s1
InChIKeyQBSUSBGPOGVHFF-PHPRGHSWSA-N
MW335.39 g/mol
LogP0.89
Rot. Bonds5

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

(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57084280) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57084280
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CNc3ccc(N)cc3)S[C@H]12
InChIInChI=1S/C15H17N3O4S/c1-7(19)11-13(20)18-12(15(21)22)10(23-14(11)18)6-17-9-4-2-8(16)3-5-9/h2-5,7,11,14,17,19H,6,16H2,1H3,(H,21,22)/t7-,11+,14-/m1/s1
InChIKeyQBSUSBGPOGVHFF-PHPRGHSWSA-N
XLogP0.89
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57084280) is (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-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-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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(CNc3ccc(N)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QBSUSBGPOGVHFF-PHPRGHSWSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-7(19)11-13(20)18-12(15(21)22)10(23-14(11)18)6-17-9-4-2-8(16)3-5-9/h2-5,7,11,14,17,19H,6,16H2,1H3,(H,21,22)/t7-,11+,14-/m1/s1.
What are the key properties of (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57084280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).