2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid

C20H26N2O2S — CID 102563028

IUPAC2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCN(c1ccccc1)c1ccc(CNC(CCSC)C(=O)O)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-22(17-7-5-4-6-8-17)18-11-9-16(10-12-18)15-21-19(20(23)24)13-14-25-2/h4-12,19,21H,3,13-15H2,1-2H3,(H,23,24)
InChIKeySIVFXGSZPCCHAP-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.14
Rot. Bonds10

About 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 102563028) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID102563028
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCN(c1ccccc1)c1ccc(CNC(CCSC)C(=O)O)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-22(17-7-5-4-6-8-17)18-11-9-16(10-12-18)15-21-19(20(23)24)13-14-25-2/h4-12,19,21H,3,13-15H2,1-2H3,(H,23,24)
InChIKeySIVFXGSZPCCHAP-UHFFFAOYSA-N
XLogP4.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
CID 71501963
CID 71501963
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 102536302
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 102563028) is 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid is CCN(c1ccccc1)c1ccc(CNC(CCSC)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SIVFXGSZPCCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-22(17-7-5-4-6-8-17)18-11-9-16(10-12-18)15-21-19(20(23)24)13-14-25-2/h4-12,19,21H,3,13-15H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 358.51 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102563028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).