(2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H30N2O7S — CID 163170158

About (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 163170158) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 163170158
• Molecular Formula: C23H30N2O7S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.18
• IUPAC Name: (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCCCOc1ccc([C@H](CCC(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)C(=O)O)cc1
• InChI: InChI=1S/C23H30N2O7S/c1-4-5-12-32-14-8-6-13(7-9-14)15(21(28)29)10-11-16(26)24-17-19(27)25-18(22(30)31)23(2,3)33-20(17)25/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3,(H,24,26)(H,28,29)(H,30,31)/t15-,17-,18-,20-/m0/s1
• InChIKey: VAUFANDAXZTVSB-CAIZAGQASA-N
• XLogP: 2.45
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 163170158) is (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCOc1ccc([C@H](CCC(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)C(=O)O)cc1.

What is the InChIKey of (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is VAUFANDAXZTVSB-CAIZAGQASA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-4-5-12-32-14-8-6-13(7-9-14)15(21(28)29)10-11-16(26)24-17-19(27)25-18(22(30)31)23(2,3)33-20(17)25/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3,(H,24,26)(H,28,29)(H,30,31)/t15-,17-,18-,20-/m0/s1.

What are the key properties of (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 163170158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).