(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid

C12H22N2O2S — CID 3064594

IUPAC(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid
SMILESCN1CCCCC/C1=N\[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C12H22N2O2S/c1-12(2,17)10(11(15)16)13-9-7-5-4-6-8-14(9)3/h10,17H,4-8H2,1-3H3,(H,15,16)/b13-9+/t10-/m1/s1
InChIKeyNEQHFYKZGNVBDG-QQMDNXKGSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds3

About (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid

(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid (PubChem CID 3064594) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid
PubChem CID3064594
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid
SMILESCN1CCCCC/C1=N\[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C12H22N2O2S/c1-12(2,17)10(11(15)16)13-9-7-5-4-6-8-14(9)3/h10,17H,4-8H2,1-3H3,(H,15,16)/b13-9+/t10-/m1/s1
InChIKeyNEQHFYKZGNVBDG-QQMDNXKGSA-N
XLogP2.05
TPSA52.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid (CID 3064594) is (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid is CN1CCCCC/C1=N\[C@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid?
The InChIKey is NEQHFYKZGNVBDG-QQMDNXKGSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2,17)10(11(15)16)13-9-7-5-4-6-8-14(9)3/h10,17H,4-8H2,1-3H3,(H,15,16)/b13-9+/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid?
(2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid has a molecular weight of 258.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(1-methylazepan-2-ylidene)amino]-3-sulfanylbutanoic acid is sourced from PubChem (CID 3064594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).