N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid

C14H20BN3O3S — CID 146779363

IUPACN-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid
SMILESCB(O)N(C)[C@@H](C)C(=O)NC1CSc2ccccc2NC1=O
InChIInChI=1S/C14H20BN3O3S/c1-9(18(3)15(2)21)13(19)17-11-8-22-12-7-5-4-6-10(12)16-14(11)20/h4-7,9,11,21H,8H2,1-3H3,(H,16,20)(H,17,19)/t9-,11?/m0/s1
InChIKeyRTJBLWOFFRPFKH-FTNKSUMCSA-N
MW321.21 g/mol
LogP0.65
Rot. Bonds4

About N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid

N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid (PubChem CID 146779363) has the molecular formula C14H20BN3O3S and a molecular weight of 321.21 g/mol. Its IUPAC name is N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid.

Molecular Properties

Compound NameN-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid
PubChem CID146779363
Molecular FormulaC14H20BN3O3S
Molecular Weight321.21 g/mol
Exact Mass321.13
IUPAC NameN-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid
SMILESCB(O)N(C)[C@@H](C)C(=O)NC1CSc2ccccc2NC1=O
InChIInChI=1S/C14H20BN3O3S/c1-9(18(3)15(2)21)13(19)17-11-8-22-12-7-5-4-6-10(12)16-14(11)20/h4-7,9,11,21H,8H2,1-3H3,(H,16,20)(H,17,19)/t9-,11?/m0/s1
InChIKeyRTJBLWOFFRPFKH-FTNKSUMCSA-N
XLogP0.65
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid?
The IUPAC name of N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid (CID 146779363) is N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid.
What is the SMILES notation for N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid?
The canonical SMILES for N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid is CB(O)N(C)[C@@H](C)C(=O)NC1CSc2ccccc2NC1=O.
What is the InChIKey of N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid?
The InChIKey is RTJBLWOFFRPFKH-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H20BN3O3S/c1-9(18(3)15(2)21)13(19)17-11-8-22-12-7-5-4-6-10(12)16-14(11)20/h4-7,9,11,21H,8H2,1-3H3,(H,16,20)(H,17,19)/t9-,11?/m0/s1.
What are the key properties of N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid?
N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid has a molecular weight of 321.21 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid is sourced from PubChem (CID 146779363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).