(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H23N3O4S — CID 54376817

IUPAC(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3(N)CCCCC3)[C@@H]2SC1
InChIInChI=1S/C16H23N3O4S/c1-9-8-24-14-11(13(21)19(14)12(9)15(22)23)18-10(20)7-16(17)5-3-2-4-6-16/h11,14H,2-8,17H2,1H3,(H,18,20)(H,22,23)/t11?,14-/m0/s1
InChIKeyUXCCACSTLYYLQS-IAXJKZSUSA-N
MW353.44 g/mol
LogP0.80
Rot. Bonds4

About (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54376817) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54376817
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3(N)CCCCC3)[C@@H]2SC1
InChIInChI=1S/C16H23N3O4S/c1-9-8-24-14-11(13(21)19(14)12(9)15(22)23)18-10(20)7-16(17)5-3-2-4-6-16/h11,14H,2-8,17H2,1H3,(H,18,20)(H,22,23)/t11?,14-/m0/s1
InChIKeyUXCCACSTLYYLQS-IAXJKZSUSA-N
XLogP0.80
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54376817) is (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3(N)CCCCC3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UXCCACSTLYYLQS-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-9-8-24-14-11(13(21)19(14)12(9)15(22)23)18-10(20)7-16(17)5-3-2-4-6-16/h11,14H,2-8,17H2,1H3,(H,18,20)(H,22,23)/t11?,14-/m0/s1.
What are the key properties of (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54376817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).