3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C13H27N3O6S — CID 177425322

IUPAC3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)CC[C@H](N)C(=O)O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H27N3O6S/c1-16(2,9-4-10-23(20,21)22)8-3-7-15-12(17)6-5-11(14)13(18)19/h11H,3-10,14H2,1-2H3,(H2-,15,17,18,19,20,21,22)/t11-/m0/s1
InChIKeyPNUZLWCQMNLJMY-NSHDSACASA-N
MW353.44 g/mol
LogP-1.30
Rot. Bonds12

About 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 177425322) has the molecular formula C13H27N3O6S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID177425322
Molecular FormulaC13H27N3O6S
Molecular Weight353.44 g/mol
Exact Mass353.16
IUPAC Name3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)CC[C@H](N)C(=O)O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H27N3O6S/c1-16(2,9-4-10-23(20,21)22)8-3-7-15-12(17)6-5-11(14)13(18)19/h11H,3-10,14H2,1-2H3,(H2-,15,17,18,19,20,21,22)/t11-/m0/s1
InChIKeyPNUZLWCQMNLJMY-NSHDSACASA-N
XLogP-1.30
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate with MolForge

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Related Compounds

tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate
CID 22804811
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
copper;2-amino-5-(ethylamino)-5-oxopentanoic acid;sulfate
CID 174824189
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 123269102
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
CID 139643109
(2S)-2-amino-5-[[(2R)-2-carboxypropyl]amino]-5-oxopentanoic acid
CID 163083327
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 177425322) is 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCNC(=O)CC[C@H](N)C(=O)O)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is PNUZLWCQMNLJMY-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O6S/c1-16(2,9-4-10-23(20,21)22)8-3-7-15-12(17)6-5-11(14)13(18)19/h11H,3-10,14H2,1-2H3,(H2-,15,17,18,19,20,21,22)/t11-/m0/s1.
What are the key properties of 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 353.44 g/mol, XLogP of -1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 177425322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).