2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C22H30N2O6S — CID 70492475

IUPAC2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@@H](CCC1CCOCC1)NC1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H30N2O6S/c1-2-30-22(28)16(8-7-15-9-11-29-12-10-15)23-17-14-31-19-6-4-3-5-18(19)24(21(17)27)13-20(25)26/h3-6,15-17,23H,2,7-14H2,1H3,(H,25,26)/t16-,17?/m1/s1
InChIKeyUTENULYNNXQHKM-TZHYSIJRSA-N
MW450.56 g/mol
LogP2.31
Rot. Bonds9

About 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 70492475) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID70492475
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@@H](CCC1CCOCC1)NC1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H30N2O6S/c1-2-30-22(28)16(8-7-15-9-11-29-12-10-15)23-17-14-31-19-6-4-3-5-18(19)24(21(17)27)13-20(25)26/h3-6,15-17,23H,2,7-14H2,1H3,(H,25,26)/t16-,17?/m1/s1
InChIKeyUTENULYNNXQHKM-TZHYSIJRSA-N
XLogP2.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 70492475) is 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is CCOC(=O)[C@@H](CCC1CCOCC1)NC1CSc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is UTENULYNNXQHKM-TZHYSIJRSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-2-30-22(28)16(8-7-15-9-11-29-12-10-15)23-17-14-31-19-6-4-3-5-18(19)24(21(17)27)13-20(25)26/h3-6,15-17,23H,2,7-14H2,1H3,(H,25,26)/t16-,17?/m1/s1.
What are the key properties of 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 450.56 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 70492475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).