propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H23N3O4S — CID 155517700

IUPACpropyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N12
InChIInChI=1S/C19H23N3O4S/c1-3-9-26-19(25)15-11(2)10-27-18-14(17(24)22(15)18)21-16(23)13(20)12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-10,20H2,1-2H3,(H,21,23)/t13-,14-,18-/m1/s1
InChIKeyHUASAELXMWIRBI-HBUWYVDXSA-N
MW389.48 g/mol
LogP1.31
Rot. Bonds6

About propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155517700) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155517700
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namepropyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N12
InChIInChI=1S/C19H23N3O4S/c1-3-9-26-19(25)15-11(2)10-27-18-14(17(24)22(15)18)21-16(23)13(20)12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-10,20H2,1-2H3,(H,21,23)/t13-,14-,18-/m1/s1
InChIKeyHUASAELXMWIRBI-HBUWYVDXSA-N
XLogP1.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

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Cephalexin Monohydrate
CID 62921
Cefaclor Monohydrate
CID 51038
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Cephalosporin G
CID 68940
Cephalexin Hydrochloride
CID 62979
(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6560168
(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 40958
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 194216

Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155517700) is propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N12.
What is the InChIKey of propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HUASAELXMWIRBI-HBUWYVDXSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-3-9-26-19(25)15-11(2)10-27-18-14(17(24)22(15)18)21-16(23)13(20)12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-10,20H2,1-2H3,(H,21,23)/t13-,14-,18-/m1/s1.
What are the key properties of propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155517700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).