(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid

C22H23NO5S2 — CID 54176724

IUPAC(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H23NO5S2/c1-14(2)18(20(25)26)23-19(24)17(30-22(28)16-11-7-4-8-12-16)13-29-21(27)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyOYXJBLWOYLKCRM-ROUUACIJSA-N
MW445.56 g/mol
LogP3.73
Rot. Bonds9

About (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 54176724) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID54176724
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H23NO5S2/c1-14(2)18(20(25)26)23-19(24)17(30-22(28)16-11-7-4-8-12-16)13-29-21(27)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyOYXJBLWOYLKCRM-ROUUACIJSA-N
XLogP3.73
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
CID 18596168
1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 13322408
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
CID 88695667
2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
CID 13322382
S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate
CID 59620966
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate
CID 10007972
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid (CID 54176724) is (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is OYXJBLWOYLKCRM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-14(2)18(20(25)26)23-19(24)17(30-22(28)16-11-7-4-8-12-16)13-29-21(27)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 445.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54176724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).