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

C21H22N2O4S2 — CID 15380810

IUPAC2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSc2ccccc21
InChIInChI=1S/C21H22N2O4S2/c24-19(25)11-23-17-8-4-5-9-18(17)29-13-16(21(23)27)22-20(26)15(12-28)10-14-6-2-1-3-7-14/h1-9,15-16,28H,10-13H2,(H,22,26)(H,24,25)/t15-,16+/m1/s1
InChIKeyFPUIOUHUIOAZBC-CVEARBPZSA-N
MW430.55 g/mol
LogP2.48
Rot. Bonds7

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

2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 15380810) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID15380810
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSc2ccccc21
InChIInChI=1S/C21H22N2O4S2/c24-19(25)11-23-17-8-4-5-9-18(17)29-13-16(21(23)27)22-20(26)15(12-28)10-14-6-2-1-3-7-14/h1-9,15-16,28H,10-13H2,(H,22,26)(H,24,25)/t15-,16+/m1/s1
InChIKeyFPUIOUHUIOAZBC-CVEARBPZSA-N
XLogP2.48
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.48
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)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 15380810) is 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSc2ccccc21.
What is the InChIKey of 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is FPUIOUHUIOAZBC-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c24-19(25)11-23-17-8-4-5-9-18(17)29-13-16(21(23)27)22-20(26)15(12-28)10-14-6-2-1-3-7-14/h1-9,15-16,28H,10-13H2,(H,22,26)(H,24,25)/t15-,16+/m1/s1.
What are the key properties of 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 15380810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).