2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane

C10H22N4O4S — CID 87289714

IUPAC2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane
SMILESCN1CCCNCC1.NC(CCN=S(=O)=O)C(=O)O
InChIInChI=1S/C6H14N2.C4H8N2O4S/c1-8-5-2-3-7-4-6-8;5-3(4(7)8)1-2-6-11(9)10/h7H,2-6H2,1H3;3H,1-2,5H2,(H,7,8)
InChIKeyNUQPFDZFBSSEIZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP-1.24
Rot. Bonds4

About 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane

2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane (PubChem CID 87289714) has the molecular formula C10H22N4O4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane.

Molecular Properties

Compound Name2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane
PubChem CID87289714
Molecular FormulaC10H22N4O4S
Molecular Weight294.38 g/mol
Exact Mass294.14
IUPAC Name2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane
SMILESCN1CCCNCC1.NC(CCN=S(=O)=O)C(=O)O
InChIInChI=1S/C6H14N2.C4H8N2O4S/c1-8-5-2-3-7-4-6-8;5-3(4(7)8)1-2-6-11(9)10/h7H,2-6H2,1H3;3H,1-2,5H2,(H,7,8)
InChIKeyNUQPFDZFBSSEIZ-UHFFFAOYSA-N
XLogP-1.24
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 12182633
(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
CID 67154468
2-Amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
CID 67154470
(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 67154946
(2S)-2-amino-4-(piperazin-1-ylsulfonylamino)butanoic acid
CID 70944788
2-Amino-4-(piperazin-1-ylsulfonylamino)butanoic acid
CID 70944789
(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945315
2-Amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945316
2-Amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 70945703
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylsulfamoylamino)butanoic acid
CID 70945955
2-Amino-4-(2-pyrrolidin-1-ylethylsulfamoylamino)butanoic acid
CID 70945958
(2S)-2-amino-4-[2-aminoethyl(sulfamoyl)amino]butanoic acid
CID 87289538

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane?
The IUPAC name of 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane (CID 87289714) is 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane.
What is the SMILES notation for 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane?
The canonical SMILES for 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane is CN1CCCNCC1.NC(CCN=S(=O)=O)C(=O)O.
What is the InChIKey of 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane?
The InChIKey is NUQPFDZFBSSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.C4H8N2O4S/c1-8-5-2-3-7-4-6-8;5-3(4(7)8)1-2-6-11(9)10/h7H,2-6H2,1H3;3H,1-2,5H2,(H,7,8).
What are the key properties of 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane?
2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane has a molecular weight of 294.38 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane is sourced from PubChem (CID 87289714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).