2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid

C18H26N2O4S2 — CID 10386168

IUPAC2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIInChI=1S/C18H26N2O4S2/c1-26-12-10-14(17(22)20-15(9-11-25)18(23)24)19-16(21)8-7-13-5-3-2-4-6-13/h2-6,14-15,25H,7-12H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15?/m0/s1
InChIKeyNILNHIUGEYFYJI-MLCCFXAWSA-N
MW398.55 g/mol
LogP1.75
Rot. Bonds12

About 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid

2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid (PubChem CID 10386168) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid
PubChem CID10386168
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIInChI=1S/C18H26N2O4S2/c1-26-12-10-14(17(22)20-15(9-11-25)18(23)24)19-16(21)8-7-13-5-3-2-4-6-13/h2-6,14-15,25H,7-12H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15?/m0/s1
InChIKeyNILNHIUGEYFYJI-MLCCFXAWSA-N
XLogP1.75
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid (CID 10386168) is 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid is CSCC[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O.
What is the InChIKey of 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is NILNHIUGEYFYJI-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-26-12-10-14(17(22)20-15(9-11-25)18(23)24)19-16(21)8-7-13-5-3-2-4-6-13/h2-6,14-15,25H,7-12H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15?/m0/s1.
What are the key properties of 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid?
2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 398.55 g/mol, XLogP of 1.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methylsulfanyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 10386168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).