(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid

C17H23NO4S3 — CID 88519225

IUPAC(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
SMILESCSCSC[C@H](NC(=O)C(CSC(C)=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4S3/c1-12(19)25-9-14(8-13-6-4-3-5-7-13)16(20)18-15(17(21)22)10-24-11-23-2/h3-7,14-15H,8-11H2,1-2H3,(H,18,20)(H,21,22)/t14?,15-/m0/s1
InChIKeyNRVWSXIHJCAHIX-LOACHALJSA-N
MW401.58 g/mol
LogP2.75
Rot. Bonds11

About (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid

(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid (PubChem CID 88519225) has the molecular formula C17H23NO4S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
PubChem CID88519225
Molecular FormulaC17H23NO4S3
Molecular Weight401.58 g/mol
Exact Mass401.08
IUPAC Name(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
SMILESCSCSC[C@H](NC(=O)C(CSC(C)=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4S3/c1-12(19)25-9-14(8-13-6-4-3-5-7-13)16(20)18-15(17(21)22)10-24-11-23-2/h3-7,14-15H,8-11H2,1-2H3,(H,18,20)(H,21,22)/t14?,15-/m0/s1
InChIKeyNRVWSXIHJCAHIX-LOACHALJSA-N
XLogP2.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 14770780
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
CID 151724625
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid (CID 88519225) is (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid is CSCSC[C@H](NC(=O)C(CSC(C)=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid?
The InChIKey is NRVWSXIHJCAHIX-LOACHALJSA-N. The full InChI is InChI=1S/C17H23NO4S3/c1-12(19)25-9-14(8-13-6-4-3-5-7-13)16(20)18-15(17(21)22)10-24-11-23-2/h3-7,14-15H,8-11H2,1-2H3,(H,18,20)(H,21,22)/t14?,15-/m0/s1.
What are the key properties of (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid?
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid has a molecular weight of 401.58 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 88519225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).