2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C20H20N2O4S2 — CID 15380813

IUPAC2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21
InChIInChI=1S/C20H20N2O4S2/c23-18(24)11-22-15-8-4-5-9-17(15)28-12-14(20(22)26)21-19(25)16(27)10-13-6-2-1-3-7-13/h1-9,14,16,27H,10-12H2,(H,21,25)(H,23,24)/t14-,16-/m0/s1
InChIKeyRYZQAFZHSBVEIT-HOCLYGCPSA-N
MW416.52 g/mol
LogP2.24
Rot. Bonds6

About 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 15380813) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID15380813
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21
InChIInChI=1S/C20H20N2O4S2/c23-18(24)11-22-15-8-4-5-9-17(15)28-12-14(20(22)26)21-19(25)16(27)10-13-6-2-1-3-7-13/h1-9,14,16,27H,10-12H2,(H,21,25)(H,23,24)/t14-,16-/m0/s1
InChIKeyRYZQAFZHSBVEIT-HOCLYGCPSA-N
XLogP2.24
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 15380813) is 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21.
What is the InChIKey of 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is RYZQAFZHSBVEIT-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-18(24)11-22-15-8-4-5-9-17(15)28-12-14(20(22)26)21-19(25)16(27)10-13-6-2-1-3-7-13/h1-9,14,16,27H,10-12H2,(H,21,25)(H,23,24)/t14-,16-/m0/s1.
What are the key properties of 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 416.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 15380813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).