(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H17N3O4S — CID 154521081

IUPAC(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(NCCCC1=C(C(=O)O)N2C(=O)C[C@H]2S1)Nc1ccccc1
InChIInChI=1S/C16H17N3O4S/c20-12-9-13-19(12)14(15(21)22)11(24-13)7-4-8-17-16(23)18-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,21,22)(H2,17,18,23)/t13-/m1/s1
InChIKeyJWLPIZALPXEZQR-CYBMUJFWSA-N
MW347.40 g/mol
LogP2.19
Rot. Bonds6

About (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154521081) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154521081
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(NCCCC1=C(C(=O)O)N2C(=O)C[C@H]2S1)Nc1ccccc1
InChIInChI=1S/C16H17N3O4S/c20-12-9-13-19(12)14(15(21)22)11(24-13)7-4-8-17-16(23)18-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,21,22)(H2,17,18,23)/t13-/m1/s1
InChIKeyJWLPIZALPXEZQR-CYBMUJFWSA-N
XLogP2.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154521081) is (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(NCCCC1=C(C(=O)O)N2C(=O)C[C@H]2S1)Nc1ccccc1.
What is the InChIKey of (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JWLPIZALPXEZQR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-12-9-13-19(12)14(15(21)22)11(24-13)7-4-8-17-16(23)18-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,21,22)(H2,17,18,23)/t13-/m1/s1.
What are the key properties of (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154521081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).