3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid

C24H25NO2S — CID 22057743

IUPAC3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(SCc2ccc(CNCCC(=O)O)cc2)ccc1-c1ccccc1
InChIInChI=1S/C24H25NO2S/c1-18-15-22(11-12-23(18)21-5-3-2-4-6-21)28-17-20-9-7-19(8-10-20)16-25-14-13-24(26)27/h2-12,15,25H,13-14,16-17H2,1H3,(H,26,27)
InChIKeyNOOMANDSMYOBBM-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.52
Rot. Bonds9

About 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid

3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid (PubChem CID 22057743) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
PubChem CID22057743
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(SCc2ccc(CNCCC(=O)O)cc2)ccc1-c1ccccc1
InChIInChI=1S/C24H25NO2S/c1-18-15-22(11-12-23(18)21-5-3-2-4-6-21)28-17-20-9-7-19(8-10-20)16-25-14-13-24(26)27/h2-12,15,25H,13-14,16-17H2,1H3,(H,26,27)
InChIKeyNOOMANDSMYOBBM-UHFFFAOYSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid
CID 143634105
3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
CID 67962043
3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
CID 89097101
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
CID 122035871
3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
CID 162334087
3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid
CID 59773066
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078820
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid (CID 22057743) is 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid is Cc1cc(SCc2ccc(CNCCC(=O)O)cc2)ccc1-c1ccccc1.
What is the InChIKey of 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid?
The InChIKey is NOOMANDSMYOBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-18-15-22(11-12-23(18)21-5-3-2-4-6-21)28-17-20-9-7-19(8-10-20)16-25-14-13-24(26)27/h2-12,15,25H,13-14,16-17H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid?
3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid has a molecular weight of 391.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 22057743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).