3-benzylsulfanyl-2-formamido-3-methylbutanoic acid

C13H17NO3S — CID 10084337

IUPAC3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
SMILESCC(C)(SCc1ccccc1)C(NC=O)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-13(2,11(12(16)17)14-9-15)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGNHKPUOTFVVJKW-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.90
Rot. Bonds7

About 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid

3-benzylsulfanyl-2-formamido-3-methylbutanoic acid (PubChem CID 10084337) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
PubChem CID10084337
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
SMILESCC(C)(SCc1ccccc1)C(NC=O)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-13(2,11(12(16)17)14-9-15)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGNHKPUOTFVVJKW-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
2-benzylsulfanyl-2-cyclopropylpropanoic acid
CID 114990259
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate
CID 158738874
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid?
The IUPAC name of 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid (CID 10084337) is 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid is CC(C)(SCc1ccccc1)C(NC=O)C(=O)O.
What is the InChIKey of 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid?
The InChIKey is GNHKPUOTFVVJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,11(12(16)17)14-9-15)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid?
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-formamido-3-methylbutanoic acid is sourced from PubChem (CID 10084337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).