2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid

C9H17NO3S — CID 131025879

IUPAC2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
SMILESCC1CCN(CC(O)C(=O)O)CCS1
InChIInChI=1S/C9H17NO3S/c1-7-2-3-10(4-5-14-7)6-8(11)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyRYJGTLMOJTVPQN-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.26
Rot. Bonds3

About 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid

2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid (PubChem CID 131025879) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
PubChem CID131025879
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
SMILESCC1CCN(CC(O)C(=O)O)CCS1
InChIInChI=1S/C9H17NO3S/c1-7-2-3-10(4-5-14-7)6-8(11)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyRYJGTLMOJTVPQN-UHFFFAOYSA-N
XLogP0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid (CID 131025879) is 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid is CC1CCN(CC(O)C(=O)O)CCS1.
What is the InChIKey of 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is RYJGTLMOJTVPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7-2-3-10(4-5-14-7)6-8(11)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 131025879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).