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

C9H19N3O5S — CID 67154361

IUPAC(2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C9H19N3O5S/c10-8(9(13)14)2-3-11-18(15,16)12-4-1-6-17-7-5-12/h8,11H,1-7,10H2,(H,13,14)/t8-/m0/s1
InChIKeyMGXNDDVPKRLSJF-QMMMGPOBSA-N
MW281.33 g/mol
LogP-1.65
Rot. Bonds6

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

(2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid (PubChem CID 67154361) has the molecular formula C9H19N3O5S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid
PubChem CID67154361
Molecular FormulaC9H19N3O5S
Molecular Weight281.33 g/mol
Exact Mass281.10
IUPAC Name(2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C9H19N3O5S/c10-8(9(13)14)2-3-11-18(15,16)12-4-1-6-17-7-5-12/h8,11H,1-7,10H2,(H,13,14)/t8-/m0/s1
InChIKeyMGXNDDVPKRLSJF-QMMMGPOBSA-N
XLogP-1.65
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid (CID 67154361) is (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid is N[C@@H](CCNS(=O)(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid?
The InChIKey is MGXNDDVPKRLSJF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N3O5S/c10-8(9(13)14)2-3-11-18(15,16)12-4-1-6-17-7-5-12/h8,11H,1-7,10H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid?
(2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid has a molecular weight of 281.33 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(1,4-oxazepan-4-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 67154361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).