2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid

C18H25NO4S — CID 58153730

IUPAC2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)C(C)CSC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H25NO4S/c1-12-6-8-14(9-7-12)19(10-15(20)21)16(22)13(2)11-24-17(23)18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,20,21)
InChIKeyYEGYZFCGCKSTMY-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.35
Rot. Bonds6

About 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid

2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid (PubChem CID 58153730) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid
PubChem CID58153730
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)C(C)CSC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H25NO4S/c1-12-6-8-14(9-7-12)19(10-15(20)21)16(22)13(2)11-24-17(23)18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,20,21)
InChIKeyYEGYZFCGCKSTMY-UHFFFAOYSA-N
XLogP3.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161836
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973
2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
CID 54926318
3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 57223269
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid (CID 58153730) is 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C(=O)C(C)CSC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid?
The InChIKey is YEGYZFCGCKSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-6-8-14(9-7-12)19(10-15(20)21)16(22)13(2)11-24-17(23)18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,20,21).
What are the key properties of 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid?
2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid has a molecular weight of 351.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid is sourced from PubChem (CID 58153730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).