2-(3-ethylsulfanylpropanoylamino)propanoic acid

C8H15NO3S — CID 115731119

IUPAC2-(3-ethylsulfanylpropanoylamino)propanoic acid
SMILESCCSCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-13-5-4-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyUAVDEBTYTQFPPF-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About 2-(3-ethylsulfanylpropanoylamino)propanoic acid

2-(3-ethylsulfanylpropanoylamino)propanoic acid (PubChem CID 115731119) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropanoylamino)propanoic acid
PubChem CID115731119
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-(3-ethylsulfanylpropanoylamino)propanoic acid
SMILESCCSCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-13-5-4-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyUAVDEBTYTQFPPF-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid
CID 103791009
2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402
(2R)-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 28777824
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
3-ethylsulfanyl-N-heptan-2-ylpropanamide
CID 87001996
2-(hexanoylamino)propanoic acid
CID 2828500
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of 2-(3-ethylsulfanylpropanoylamino)propanoic acid (CID 115731119) is 2-(3-ethylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 2-(3-ethylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 2-(3-ethylsulfanylpropanoylamino)propanoic acid is CCSCCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-(3-ethylsulfanylpropanoylamino)propanoic acid?
The InChIKey is UAVDEBTYTQFPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-13-5-4-7(10)9-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(3-ethylsulfanylpropanoylamino)propanoic acid?
2-(3-ethylsulfanylpropanoylamino)propanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 115731119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).