2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

C13H19NO3S — CID 57411888

IUPAC2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(CNC(CCSC)C(=O)O)cc1
InChIInChI=1S/C13H19NO3S/c1-17-11-5-3-10(4-6-11)9-14-12(13(15)16)7-8-18-2/h3-6,12,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyPGVUZSZFTTULKZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.99
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 57411888) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
PubChem CID57411888
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(CNC(CCSC)C(=O)O)cc1
InChIInChI=1S/C13H19NO3S/c1-17-11-5-3-10(4-6-11)9-14-12(13(15)16)7-8-18-2/h3-6,12,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyPGVUZSZFTTULKZ-UHFFFAOYSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563028
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
CID 71501963
CID 71501963
2-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563026
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (CID 57411888) is 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is COc1ccc(CNC(CCSC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PGVUZSZFTTULKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-17-11-5-3-10(4-6-11)9-14-12(13(15)16)7-8-18-2/h3-6,12,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57411888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).