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

C11H12N2O3S — CID 66619284

IUPAC2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESN[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C11H12N2O3S/c12-7-6-17-9-4-2-1-3-8(9)13(11(7)16)5-10(14)15/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m1/s1
InChIKeyFKJMRSNUIRKFPA-SSDOTTSWSA-N
MW252.29 g/mol
LogP0.54
Rot. Bonds2

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

2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 66619284) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID66619284
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESN[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C11H12N2O3S/c12-7-6-17-9-4-2-1-3-8(9)13(11(7)16)5-10(14)15/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m1/s1
InChIKeyFKJMRSNUIRKFPA-SSDOTTSWSA-N
XLogP0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
CID 645976
(2,2-dimethyl-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
CID 2728645
Acetaminophen-cysteine
CID 83997
N-(3-fluorophenyl)-2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3236072
ethyl 4-{[(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]amino}piperidine-1-carboxylate
CID 5308262
N-cyclohexyl-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878066
2-[(3R)-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 15380813
2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 3242970
(1-oxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
CID 5307387
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 20967438
2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)-N-phenylacetamide
CID 3238540

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 66619284) is 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is FKJMRSNUIRKFPA-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-7-6-17-9-4-2-1-3-8(9)13(11(7)16)5-10(14)15/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m1/s1.
What are the key properties of 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 252.29 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 66619284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).