(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide

C12H26N2OS — CID 87280867

IUPAC(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)[C@H](CSCCN)C(=O)N(C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11(8-16-7-6-13)12(15)14(5)10(3)4/h9-11H,6-8,13H2,1-5H3/t11-/m0/s1
InChIKeyGEULAWXDOQWJAF-NSHDSACASA-N
MW246.42 g/mol
LogP1.82
Rot. Bonds7

About (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide

(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide (PubChem CID 87280867) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide
PubChem CID87280867
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)[C@H](CSCCN)C(=O)N(C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11(8-16-7-6-13)12(15)14(5)10(3)4/h9-11H,6-8,13H2,1-5H3/t11-/m0/s1
InChIKeyGEULAWXDOQWJAF-NSHDSACASA-N
XLogP1.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide (CID 87280867) is (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide is CC(C)[C@H](CSCCN)C(=O)N(C)C(C)C.
What is the InChIKey of (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide?
The InChIKey is GEULAWXDOQWJAF-NSHDSACASA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(2)11(8-16-7-6-13)12(15)14(5)10(3)4/h9-11H,6-8,13H2,1-5H3/t11-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide?
(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide has a molecular weight of 246.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 87280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).