2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid

C8H15NO3S — CID 63688882

IUPAC2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C=O)C(CCSC)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-9(6-10)7(8(11)12)4-5-13-2/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyYQWLJQFTXGDZDF-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.67
Rot. Bonds7

About 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid

2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63688882) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63688882
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C=O)C(CCSC)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-9(6-10)7(8(11)12)4-5-13-2/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyYQWLJQFTXGDZDF-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(formyl)amino]hexanoic acid
CID 63687944
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
CID 175795765
2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
CID 103089381
(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
CID 22144137
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
CID 150539121
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
2-[formyl(propyl)amino]hexanoic acid
CID 63689279
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
CID 174703723
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 87925408

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid (CID 63688882) is 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid is CCN(C=O)C(CCSC)C(=O)O.
What is the InChIKey of 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YQWLJQFTXGDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-9(6-10)7(8(11)12)4-5-13-2/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid?
2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).