2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid

C12H23NO3S — CID 91361696

IUPAC2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
SMILESCCCC(SC(C)C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO3S/c1-5-6-10(8(2)3)17-9(4)12(16)13-7-11(14)15/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyKEBSFUOGLIZKGF-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.13
Rot. Bonds8

About 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid

2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid (PubChem CID 91361696) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
PubChem CID91361696
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
SMILESCCCC(SC(C)C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO3S/c1-5-6-10(8(2)3)17-9(4)12(16)13-7-11(14)15/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyKEBSFUOGLIZKGF-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-nitrososulfanylpropanoylamino)acetic acid
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2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-(2-sulfanylpropanoylamino)acetic acid
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2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
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2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid
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2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid (CID 91361696) is 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid is CCCC(SC(C)C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid?
The InChIKey is KEBSFUOGLIZKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-5-6-10(8(2)3)17-9(4)12(16)13-7-11(14)15/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid?
2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid has a molecular weight of 261.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 91361696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).