2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid

C17H26N2O3S — CID 124684678

About 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid

2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid (PubChem CID 124684678) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid
• PubChem CID: 124684678
• Molecular Formula: C17H26N2O3S
• Molecular Weight: 338.47 g/mol
• Exact Mass: 338.17
• IUPAC Name: 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid
• SMILES: CC[C@@H](C)N(CC(=O)O)CC(=O)N1CCc2sccc2[C@@H]1CC
• InChI: InChI=1S/C17H26N2O3S/c1-4-12(3)18(11-17(21)22)10-16(20)19-8-6-15-13(7-9-23-15)14(19)5-2/h7,9,12,14H,4-6,8,10-11H2,1-3H3,(H,21,22)/t12-,14+/m1/s1
• InChIKey: RNLKWDIGHTUXAR-OCCSQVGLSA-N
• XLogP: 2.77
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid (CID 124684678) is 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid is CC[C@@H](C)N(CC(=O)O)CC(=O)N1CCc2sccc2[C@@H]1CC.

What is the InChIKey of 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid?

The InChIKey is RNLKWDIGHTUXAR-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-12(3)18(11-17(21)22)10-16(20)19-8-6-15-13(7-9-23-15)14(19)5-2/h7,9,12,14H,4-6,8,10-11H2,1-3H3,(H,21,22)/t12-,14+/m1/s1.

What are the key properties of 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid?

2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid has a molecular weight of 338.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 124684678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).