2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid

C10H21NO2S — CID 145086397

IUPAC2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C(C)C)C(CCSC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-5-11(8(2)3)9(10(12)13)6-7-14-4/h8-9H,5-7H2,1-4H3,(H,12,13)
InChIKeyDZCFBLSPMUYSCA-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.92
Rot. Bonds7

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

2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 145086397) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID145086397
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C(C)C)C(CCSC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-5-11(8(2)3)9(10(12)13)6-7-14-4/h8-9H,5-7H2,1-4H3,(H,12,13)
InChIKeyDZCFBLSPMUYSCA-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
(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
2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
CID 174703723
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
CID 175795765
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 87925408
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
lithium [(1S)-1-carboxy-3-methylsulfanylpropyl]azanide
CID 175914982

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid (CID 145086397) is 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid is CCN(C(C)C)C(CCSC)C(=O)O.
What is the InChIKey of 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DZCFBLSPMUYSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-5-11(8(2)3)9(10(12)13)6-7-14-4/h8-9H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid?
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145086397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).