(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid

C16H21NO4S — CID 24747481

IUPAC(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid
SMILESC=C1CCN(C(CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H21NO4S/c1-11(2)10-14(16(18)19)17-9-8-12(3)13-6-4-5-7-15(13)22(17,20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyAAYIYYBVFYVOHM-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.59
Rot. Bonds4

About (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid

(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid (PubChem CID 24747481) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid
PubChem CID24747481
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid
SMILESC=C1CCN(C(CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H21NO4S/c1-11(2)10-14(16(18)19)17-9-8-12(3)13-6-4-5-7-15(13)22(17,20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyAAYIYYBVFYVOHM-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid (CID 24747481) is (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid is C=C1CCN(C(CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid?
The InChIKey is AAYIYYBVFYVOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11(2)10-14(16(18)19)17-9-8-12(3)13-6-4-5-7-15(13)22(17,20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid?
(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoic acid is sourced from PubChem (CID 24747481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).