(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid

C21H22N2O5S — CID 13375127

IUPAC(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CSc2ccccc21
InChIInChI=1S/C21H22N2O5S/c24-19(25)12-23-17-8-4-5-9-18(17)29-13-16(20(23)26)22-15(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,15-16,22H,10-13H2,(H,24,25)(H,27,28)/t15-,16+/m1/s1
InChIKeyUWIKUJFVCXNPLG-CVEARBPZSA-N
MW414.48 g/mol
LogP2.25
Rot. Bonds8

About (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid

(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 13375127) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID13375127
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CSc2ccccc21
InChIInChI=1S/C21H22N2O5S/c24-19(25)12-23-17-8-4-5-9-18(17)29-13-16(20(23)26)22-15(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,15-16,22H,10-13H2,(H,24,25)(H,27,28)/t15-,16+/m1/s1
InChIKeyUWIKUJFVCXNPLG-CVEARBPZSA-N
XLogP2.25
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid (CID 13375127) is (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid is O=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CSc2ccccc21.
What is the InChIKey of (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is UWIKUJFVCXNPLG-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-19(25)12-23-17-8-4-5-9-18(17)29-13-16(20(23)26)22-15(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,15-16,22H,10-13H2,(H,24,25)(H,27,28)/t15-,16+/m1/s1.
What are the key properties of (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid?
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 414.48 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 13375127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).