2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C18H25NO4S2 — CID 14770780

IUPAC2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CSC(C)=O)Cc1ccccc1C)C(=O)O
InChIInChI=1S/C18H25NO4S2/c1-12-6-4-5-7-14(12)10-15(11-25-13(2)20)17(21)19-16(18(22)23)8-9-24-3/h4-7,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeySJTLQPVWUJMDNP-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.76
Rot. Bonds10

About 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 14770780) has the molecular formula C18H25NO4S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID14770780
Molecular FormulaC18H25NO4S2
Molecular Weight383.54 g/mol
Exact Mass383.12
IUPAC Name2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CSC(C)=O)Cc1ccccc1C)C(=O)O
InChIInChI=1S/C18H25NO4S2/c1-12-6-4-5-7-14(12)10-15(11-25-13(2)20)17(21)19-16(18(22)23)8-9-24-3/h4-7,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeySJTLQPVWUJMDNP-UHFFFAOYSA-N
XLogP2.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 6914729
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 88778709
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 14770780) is 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CSC(C)=O)Cc1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SJTLQPVWUJMDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S2/c1-12-6-4-5-7-14(12)10-15(11-25-13(2)20)17(21)19-16(18(22)23)8-9-24-3/h4-7,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 383.54 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 14770780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).