(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid

C9H20N4O4S — CID 67154468

IUPAC(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
SMILESCN1CCCN(S(=O)(=O)NC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H20N4O4S/c1-12-3-2-4-13(6-5-12)18(16,17)11-7-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyCXJSOQKXVBZVNU-QMMMGPOBSA-N
MW280.35 g/mol
LogP-2.13
Rot. Bonds5

About (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid

(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid (PubChem CID 67154468) has the molecular formula C9H20N4O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
PubChem CID67154468
Molecular FormulaC9H20N4O4S
Molecular Weight280.35 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
SMILESCN1CCCN(S(=O)(=O)NC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H20N4O4S/c1-12-3-2-4-13(6-5-12)18(16,17)11-7-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyCXJSOQKXVBZVNU-QMMMGPOBSA-N
XLogP-2.13
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
CID 67154470
(2S)-2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid
CID 67154844
(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 67154946
(2S)-2-amino-3-[(4-methylpiperazin-1-yl)sulfonylamino]propanoic acid
CID 70945285
2-Amino-3-[(4-methylpiperazin-1-yl)sulfonylamino]propanoic acid
CID 70945288
2-Amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid
CID 70945318
2-Amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 70945703
(2S)-2-amino-3-[3-(dimethylamino)propylsulfamoylamino]propanoic acid
CID 87289599
(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid
CID 87289600
2-Amino-3-[2-(dimethylamino)ethyl-(methylsulfamoyl)amino]propanoic acid
CID 87289603
(2S)-2-amino-3-[2-(dimethylamino)ethyl-(methylsulfamoyl)amino]propanoic acid
CID 87289604
2-Amino-3-[3-(dimethylamino)propyl-sulfamoylamino]propanoic acid
CID 87289613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid (CID 67154468) is (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid is CN1CCCN(S(=O)(=O)NC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid?
The InChIKey is CXJSOQKXVBZVNU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N4O4S/c1-12-3-2-4-13(6-5-12)18(16,17)11-7-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid?
(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid has a molecular weight of 280.35 g/mol, XLogP of -2.13, 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-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 67154468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).