2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid

C11H19NO4S — CID 166142767

IUPAC2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid
SMILESCC(C)CCC(=O)SC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-7(2)4-5-10(15)17-8(3)11(16)12-6-9(13)14/h7-8H,4-6H2,1-3H3,(H,12,16)(H,13,14)
InChIKeySZFHLFVLLYZENQ-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.27
Rot. Bonds7

About 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid

2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid (PubChem CID 166142767) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid
PubChem CID166142767
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid
SMILESCC(C)CCC(=O)SC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-7(2)4-5-10(15)17-8(3)11(16)12-6-9(13)14/h7-8H,4-6H2,1-3H3,(H,12,16)(H,13,14)
InChIKeySZFHLFVLLYZENQ-UHFFFAOYSA-N
XLogP1.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
2-(2-nitrososulfanylpropanoylamino)acetic acid
CID 100944735
2-(7-methyloctanoylamino)acetic acid
CID 21289225
2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129126868
2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
CID 91361696
2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid
CID 166142768
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-[[(3S)-2,3-diaminobutanoyl]amino]acetic acid;2-methylpropane
CID 143300236
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 119171039

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid (CID 166142767) is 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid is CC(C)CCC(=O)SC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid?
The InChIKey is SZFHLFVLLYZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-7(2)4-5-10(15)17-8(3)11(16)12-6-9(13)14/h7-8H,4-6H2,1-3H3,(H,12,16)(H,13,14).
What are the key properties of 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid?
2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid has a molecular weight of 261.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 166142767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).