(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid

C10H22N4O4S — CID 67154946

IUPAC(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
SMILESCN1CCCN(S(=O)(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C10H22N4O4S/c1-13-5-2-6-14(8-7-13)19(17,18)12-4-3-9(11)10(15)16/h9,12H,2-8,11H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyWLVXBMOISANCMF-VIFPVBQESA-N
MW294.38 g/mol
LogP-1.74
Rot. Bonds6

About (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid

(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid (PubChem CID 67154946) has the molecular formula C10H22N4O4S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
PubChem CID67154946
Molecular FormulaC10H22N4O4S
Molecular Weight294.38 g/mol
Exact Mass294.14
IUPAC Name(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
SMILESCN1CCCN(S(=O)(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C10H22N4O4S/c1-13-5-2-6-14(8-7-13)19(17,18)12-4-3-9(11)10(15)16/h9,12H,2-8,11H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyWLVXBMOISANCMF-VIFPVBQESA-N
XLogP-1.74
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid with MolForge

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Related Compounds

(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-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
(2S)-2-amino-4-[2-(dimethylamino)ethylsulfamoylamino]butanoic acid
CID 87289680
2-Amino-4-[2-(dimethylamino)ethyl-sulfamoylamino]butanoic acid
CID 87289681
(2S)-2-amino-4-[2-(dimethylamino)ethyl-sulfamoylamino]butanoic acid
CID 87289683
2-Amino-4-(sulfonylamino)butanoic acid;1-methyl-1,4-diazepane
CID 87289714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid (CID 67154946) is (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid is CN1CCCN(S(=O)(=O)NCC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid?
The InChIKey is WLVXBMOISANCMF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H22N4O4S/c1-13-5-2-6-14(8-7-13)19(17,18)12-4-3-9(11)10(15)16/h9,12H,2-8,11H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid?
(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid has a molecular weight of 294.38 g/mol, XLogP of -1.74, 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-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 67154946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).