3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid

C12H18N2O2S — CID 57305645

IUPAC3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid
SMILESCN(C)c1ccc(C(S)C(N)CC(=O)O)cc1
InChIInChI=1S/C12H18N2O2S/c1-14(2)9-5-3-8(4-6-9)12(17)10(13)7-11(15)16/h3-6,10,12,17H,7,13H2,1-2H3,(H,15,16)
InChIKeyPCQSGFQQZGVZNZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.53
Rot. Bonds5

About 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid

3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid (PubChem CID 57305645) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid
PubChem CID57305645
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid
SMILESCN(C)c1ccc(C(S)C(N)CC(=O)O)cc1
InChIInChI=1S/C12H18N2O2S/c1-14(2)9-5-3-8(4-6-9)12(17)10(13)7-11(15)16/h3-6,10,12,17H,7,13H2,1-2H3,(H,15,16)
InChIKeyPCQSGFQQZGVZNZ-UHFFFAOYSA-N
XLogP1.53
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
CID 82349136
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 57067405
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
3-amino-4-sulfanylpentanoic acid
CID 57282100
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
CID 82133328
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773
2-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one;hydrochloride
CID 172756921

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid?
The IUPAC name of 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid (CID 57305645) is 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid?
The canonical SMILES for 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid is CN(C)c1ccc(C(S)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid?
The InChIKey is PCQSGFQQZGVZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(2)9-5-3-8(4-6-9)12(17)10(13)7-11(15)16/h3-6,10,12,17H,7,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid?
3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid has a molecular weight of 254.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid is sourced from PubChem (CID 57305645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).