(2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid

C8H17N3O5S — CID 67154363

IUPAC(2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid
SMILESN[C@@H](CNS(=O)(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C8H17N3O5S/c9-7(8(12)13)6-10-17(14,15)11-2-1-4-16-5-3-11/h7,10H,1-6,9H2,(H,12,13)/t7-/m0/s1
InChIKeyNJMVVDQOYDHFRI-ZETCQYMHSA-N
MW267.31 g/mol
LogP-2.05
Rot. Bonds5

About (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid

(2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid (PubChem CID 67154363) has the molecular formula C8H17N3O5S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid
PubChem CID67154363
Molecular FormulaC8H17N3O5S
Molecular Weight267.31 g/mol
Exact Mass267.09
IUPAC Name(2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid
SMILESN[C@@H](CNS(=O)(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C8H17N3O5S/c9-7(8(12)13)6-10-17(14,15)11-2-1-4-16-5-3-11/h7,10H,1-6,9H2,(H,12,13)/t7-/m0/s1
InChIKeyNJMVVDQOYDHFRI-ZETCQYMHSA-N
XLogP-2.05
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid (CID 67154363) is (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid is N[C@@H](CNS(=O)(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid?
The InChIKey is NJMVVDQOYDHFRI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O5S/c9-7(8(12)13)6-10-17(14,15)11-2-1-4-16-5-3-11/h7,10H,1-6,9H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid?
(2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid has a molecular weight of 267.31 g/mol, XLogP of -2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1,4-oxazepan-4-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 67154363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).