(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid

C12H15NO3S3 — CID 88914982

IUPAC(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSSSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S3/c1-9(14)13-11(12(15)16)8-18-19-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyISEVXRKARFNKFZ-NSHDSACASA-N
MW317.46 g/mol
LogP2.81
Rot. Bonds8

About (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid

(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid (PubChem CID 88914982) has the molecular formula C12H15NO3S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
PubChem CID88914982
Molecular FormulaC12H15NO3S3
Molecular Weight317.46 g/mol
Exact Mass317.02
IUPAC Name(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSSSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S3/c1-9(14)13-11(12(15)16)8-18-19-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyISEVXRKARFNKFZ-NSHDSACASA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
CID 102043629
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
CID 102043631
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid (CID 88914982) is (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid is CC(=O)N[C@@H](CSSSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid?
The InChIKey is ISEVXRKARFNKFZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3S3/c1-9(14)13-11(12(15)16)8-18-19-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid?
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid has a molecular weight of 317.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid is sourced from PubChem (CID 88914982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).