[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium

C17H33N2O4S+ — CID 161314868

IUPAC[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium
SMILESCCC(CCC(C)C(=O)N[C@H](CC[S+](C)C)C(=O)O)C(=O)N(C)C
InChIInChI=1S/C17H32N2O4S/c1-7-13(16(21)19(3)4)9-8-12(2)15(20)18-14(17(22)23)10-11-24(5)6/h12-14H,7-11H2,1-6H3,(H-,18,20,22,23)/p+1/t12?,13?,14-/m1/s1
InChIKeyQPVBDIVLZYNFFX-JXQTWKCFSA-O
MW361.53 g/mol
LogP1.35
Rot. Bonds11

About [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium

[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium (PubChem CID 161314868) has the molecular formula C17H33N2O4S+ and a molecular weight of 361.53 g/mol. Its IUPAC name is [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium.

Molecular Properties

Compound Name[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium
PubChem CID161314868
Molecular FormulaC17H33N2O4S+
Molecular Weight361.53 g/mol
Exact Mass361.22
IUPAC Name[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium
SMILESCCC(CCC(C)C(=O)N[C@H](CC[S+](C)C)C(=O)O)C(=O)N(C)C
InChIInChI=1S/C17H32N2O4S/c1-7-13(16(21)19(3)4)9-8-12(2)15(20)18-14(17(22)23)10-11-24(5)6/h12-14H,7-11H2,1-6H3,(H-,18,20,22,23)/p+1/t12?,13?,14-/m1/s1
InChIKeyQPVBDIVLZYNFFX-JXQTWKCFSA-O
XLogP1.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium
CID 155766327
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462
4-hydroxy-2-(2-methylpentanoylamino)butanoic acid
CID 61243280
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2S)-2-[(4-amino-2-methylbutanoyl)amino]pentanoic acid
CID 107565180
2-[[3-(ethylamino)-2-methylpropanoyl]amino]pentanoic acid
CID 62837131
2-ethyl-N,N-dimethylhexanamide
CID 3019000
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium?
The IUPAC name of [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium (CID 161314868) is [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium.
What is the SMILES notation for [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium?
The canonical SMILES for [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium is CCC(CCC(C)C(=O)N[C@H](CC[S+](C)C)C(=O)O)C(=O)N(C)C.
What is the InChIKey of [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium?
The InChIKey is QPVBDIVLZYNFFX-JXQTWKCFSA-O. The full InChI is InChI=1S/C17H32N2O4S/c1-7-13(16(21)19(3)4)9-8-12(2)15(20)18-14(17(22)23)10-11-24(5)6/h12-14H,7-11H2,1-6H3,(H-,18,20,22,23)/p+1/t12?,13?,14-/m1/s1.
What are the key properties of [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium?
[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium has a molecular weight of 361.53 g/mol, XLogP of 1.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium is sourced from PubChem (CID 161314868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).