3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid

C15H19NO5S — CID 57223269

IUPAC3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(CS)C(=O)N(CC(=O)O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-10(9-22)15(21)16(8-14(19)20)12-5-2-11(3-6-12)4-7-13(17)18/h2-3,5-6,10,22H,4,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyLZIOVLMTPCXNBC-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.69
Rot. Bonds8

About 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid

3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 57223269) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
PubChem CID57223269
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(CS)C(=O)N(CC(=O)O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-10(9-22)15(21)16(8-14(19)20)12-5-2-11(3-6-12)4-7-13(17)18/h2-3,5-6,10,22H,4,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyLZIOVLMTPCXNBC-UHFFFAOYSA-N
XLogP1.69
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.69
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-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid
CID 57088453
2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid
CID 58153730
2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
CID 88705272
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
CID 143652387
2-(4-ethyl-N-propanoylanilino)acetic acid
CID 28766085

Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid (CID 57223269) is 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid is CC(CS)C(=O)N(CC(=O)O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is LZIOVLMTPCXNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10(9-22)15(21)16(8-14(19)20)12-5-2-11(3-6-12)4-7-13(17)18/h2-3,5-6,10,22H,4,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 57223269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).