2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid

C10H19NO3S2 — CID 115731527

IUPAC2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)CSCC(=O)NCCSCC(=O)O
InChIInChI=1S/C10H19NO3S2/c1-8(2)5-16-6-9(12)11-3-4-15-7-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYDAUTWIEYVTXIK-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.31
Rot. Bonds9

About 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 115731527) has the molecular formula C10H19NO3S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID115731527
Molecular FormulaC10H19NO3S2
Molecular Weight265.40 g/mol
Exact Mass265.08
IUPAC Name2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)CSCC(=O)NCCSCC(=O)O
InChIInChI=1S/C10H19NO3S2/c1-8(2)5-16-6-9(12)11-3-4-15-7-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYDAUTWIEYVTXIK-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-2-(2-methylpropylsulfanyl)acetamide
CID 155110055
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
CID 115731468
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-(2-aminopropylsulfanyl)-N-(3-methylbutyl)acetamide
CID 66219969
2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731477
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372
N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2-methylpropylsulfanyl)acetamide
CID 156547182
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid (CID 115731527) is 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid is CC(C)CSCC(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is YDAUTWIEYVTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S2/c1-8(2)5-16-6-9(12)11-3-4-15-7-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 265.40 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 115731527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).