2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid

C9H19NO2S — CID 130387403

IUPAC2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid
SMILESCCS[C@@H](C(C)C)N(C)CC(=O)O
InChIInChI=1S/C9H19NO2S/c1-5-13-9(7(2)3)10(4)6-8(11)12/h7,9H,5-6H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyXSAKSOJEYYUZOX-VIFPVBQESA-N
MW205.32 g/mol
LogP1.74
Rot. Bonds6

About 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid

2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid (PubChem CID 130387403) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid
PubChem CID130387403
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid
SMILESCCS[C@@H](C(C)C)N(C)CC(=O)O
InChIInChI=1S/C9H19NO2S/c1-5-13-9(7(2)3)10(4)6-8(11)12/h7,9H,5-6H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyXSAKSOJEYYUZOX-VIFPVBQESA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(2-methylpentan-3-yl)amino]acetic acid
CID 65056587
2-[4-methoxybutan-2-yl(methyl)amino]acetic acid
CID 65056386
azane;2-(dimethylamino)acetic acid
CID 172828475
2-[(3-ethyl-4-methylpentanoyl)-methylamino]acetic acid
CID 115729781
2-[methyl-[1-(methylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43442200
2-[2-(dimethylamino)ethyl-(2-methylpentan-3-yl)amino]acetic acid
CID 107426132
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839636
2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid
CID 107426142
2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
CID 107711518
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
2-[butan-2-yl(propan-2-yl)amino]acetic acid
CID 60839836

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid (CID 130387403) is 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid is CCS[C@@H](C(C)C)N(C)CC(=O)O.
What is the InChIKey of 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid?
The InChIKey is XSAKSOJEYYUZOX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-13-9(7(2)3)10(4)6-8(11)12/h7,9H,5-6H2,1-4H3,(H,11,12)/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid?
2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid has a molecular weight of 205.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-ethylsulfanyl-2-methylpropyl]-methylamino]acetic acid is sourced from PubChem (CID 130387403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).