2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C18H18N2O3S — CID 70510153

IUPAC2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)C[C@H](NCc2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H18N2O3S/c21-17-10-16(19-11-13-6-2-1-3-7-13)24-15-9-5-4-8-14(15)20(17)12-18(22)23/h1-9,16,19H,10-12H2,(H,22,23)/t16-/m1/s1
InChIKeyRLZAEUSETKTVMM-MRXNPFEDSA-N
MW342.42 g/mol
LogP2.72
Rot. Bonds5

About 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 70510153) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID70510153
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)C[C@H](NCc2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H18N2O3S/c21-17-10-16(19-11-13-6-2-1-3-7-13)24-15-9-5-4-8-14(15)20(17)12-18(22)23/h1-9,16,19H,10-12H2,(H,22,23)/t16-/m1/s1
InChIKeyRLZAEUSETKTVMM-MRXNPFEDSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 70510153) is 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is O=C(O)CN1C(=O)C[C@H](NCc2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is RLZAEUSETKTVMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17-10-16(19-11-13-6-2-1-3-7-13)24-15-9-5-4-8-14(15)20(17)12-18(22)23/h1-9,16,19H,10-12H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 342.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(benzylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 70510153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).