(2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid

C9H21N3O4S — CID 87289655

IUPAC(2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid
SMILESCN(C)CCCNS(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H21N3O4S/c1-12(2)6-3-5-11-17(15,16)7-4-8(10)9(13)14/h8,11H,3-7,10H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyHUFBTVQBIFJZNZ-QMMMGPOBSA-N
MW267.35 g/mol
LogP-1.34
Rot. Bonds9

About (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid

(2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid (PubChem CID 87289655) has the molecular formula C9H21N3O4S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid
PubChem CID87289655
Molecular FormulaC9H21N3O4S
Molecular Weight267.35 g/mol
Exact Mass267.13
IUPAC Name(2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid
SMILESCN(C)CCCNS(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H21N3O4S/c1-12(2)6-3-5-11-17(15,16)7-4-8(10)9(13)14/h8,11H,3-7,10H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyHUFBTVQBIFJZNZ-QMMMGPOBSA-N
XLogP-1.34
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Homocysteine sulfonamide
CID 134185
2-Amino-4-sulfamoylbutanoic acid
CID 225085
2-Amino-4-(methylsulfamoyl)butanoic acid
CID 312381
2-Amino-5-(diethylsulfamoyl)pentanoic acid
CID 135045022
L-Homocysteine, (3S)-3-amino-3-carboxy-1-propanesulfonate (ester)
CID 165351099
3-Methyl-2-[(propylsulfonyl)amino]butanoic acid
CID 16769611
4-Amino-2-(butylsulfonylamino)butanoic acid
CID 18322901
2-(Ethylsulfonylamino)butanoic acid
CID 24262890
2-(Butylsulfonylamino)butanoic acid
CID 24262892
3-[3-(Dimethylamino)propylsulfamoyl]propanoic acid
CID 28773782
(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid
CID 42255690
(2S)-4-Amino-2-[(butylsulfonyl)amino]butanoic acid
CID 53782033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid (CID 87289655) is (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid is CN(C)CCCNS(=O)(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid?
The InChIKey is HUFBTVQBIFJZNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H21N3O4S/c1-12(2)6-3-5-11-17(15,16)7-4-8(10)9(13)14/h8,11H,3-7,10H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid?
(2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid has a molecular weight of 267.35 g/mol, XLogP of -1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-(dimethylamino)propylsulfamoyl]butanoic acid is sourced from PubChem (CID 87289655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).