2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C16H23NO3S2 — CID 6914729

IUPAC2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CS)Cc1ccccc1C)C(=O)O
InChIInChI=1S/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFGXXIAHRYGHABD-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.41
Rot. Bonds9

About 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 6914729) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID6914729
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CS)Cc1ccccc1C)C(=O)O
InChIInChI=1S/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFGXXIAHRYGHABD-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 14770780
(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid
CID 10085029
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 118137966
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10390621
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258746
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 6914729) is 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CS)Cc1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FGXXIAHRYGHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 341.50 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6914729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).