2-acetamido-3-(benzyldisulfanyl)propanoic acid

C12H15NO3S2 — CID 175403676

IUPAC2-acetamido-3-(benzyldisulfanyl)propanoic acid
SMILESCC(=O)NC(CSSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-9(14)13-11(12(15)16)8-18-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyAUKGAQBCYNMOHO-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.16
Rot. Bonds7

About 2-acetamido-3-(benzyldisulfanyl)propanoic acid

2-acetamido-3-(benzyldisulfanyl)propanoic acid (PubChem CID 175403676) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-acetamido-3-(benzyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(benzyldisulfanyl)propanoic acid
PubChem CID175403676
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name2-acetamido-3-(benzyldisulfanyl)propanoic acid
SMILESCC(=O)NC(CSSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-9(14)13-11(12(15)16)8-18-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyAUKGAQBCYNMOHO-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
CID 102043629
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
CID 102043631
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
CID 131882838
CID 131882838
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(benzyldisulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(benzyldisulfanyl)propanoic acid (CID 175403676) is 2-acetamido-3-(benzyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(benzyldisulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(benzyldisulfanyl)propanoic acid is CC(=O)NC(CSSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(benzyldisulfanyl)propanoic acid?
The InChIKey is AUKGAQBCYNMOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-9(14)13-11(12(15)16)8-18-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(benzyldisulfanyl)propanoic acid?
2-acetamido-3-(benzyldisulfanyl)propanoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(benzyldisulfanyl)propanoic acid is sourced from PubChem (CID 175403676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).