(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide

C8H16FN3O2S — CID 59844259

IUPAC(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide
SMILESNC(=O)[C@@H](N)CNC(=O)CSCCCF
InChIInChI=1S/C8H16FN3O2S/c9-2-1-3-15-5-7(13)12-4-6(10)8(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,13)/t6-/m0/s1
InChIKeyKVQXIPSAYIORAD-LURJTMIESA-N
MW237.30 g/mol
LogP-0.99
Rot. Bonds8

About (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide

(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide (PubChem CID 59844259) has the molecular formula C8H16FN3O2S and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide
PubChem CID59844259
Molecular FormulaC8H16FN3O2S
Molecular Weight237.30 g/mol
Exact Mass237.09
IUPAC Name(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide
SMILESNC(=O)[C@@H](N)CNC(=O)CSCCCF
InChIInChI=1S/C8H16FN3O2S/c9-2-1-3-15-5-7(13)12-4-6(10)8(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,13)/t6-/m0/s1
InChIKeyKVQXIPSAYIORAD-LURJTMIESA-N
XLogP-0.99
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide (CID 59844259) is (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide is NC(=O)[C@@H](N)CNC(=O)CSCCCF.
What is the InChIKey of (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide?
The InChIKey is KVQXIPSAYIORAD-LURJTMIESA-N. The full InChI is InChI=1S/C8H16FN3O2S/c9-2-1-3-15-5-7(13)12-4-6(10)8(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide?
(2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide has a molecular weight of 237.30 g/mol, XLogP of -0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[2-(3-fluoropropylsulfanyl)acetyl]amino]propanamide is sourced from PubChem (CID 59844259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).