4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane

C42H66N4O5S4 — CID 167585340

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
SMILESCN(C)[C@H](CN)Cc1ccc(O)cc1.C[C@@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1.C[C@@H](CC(=O)O)c1ccccc1.S.S.S.S
InChIInChI=1S/C21H28N2O2.C11H18N2O.C10H12O2.4H2S/c1-16(18-7-5-4-6-8-18)13-21(25)22-15-19(23(2)3)14-17-9-11-20(24)12-10-17;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9;1-8(7-10(11)12)9-5-3-2-4-6-9;;;;/h4-12,16,19,24H,13-15H2,1-3H3,(H,22,25);3-6,10,14H,7-8,12H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12);4*1H2/t16-,19-;10-;8-;;;;/m000..../s1
InChIKeyHSMPAMPAAJQTBP-TVYIBNPYSA-N
MW835.28 g/mol
LogP6.71
Rot. Bonds15

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane

4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane (PubChem CID 167585340) has the molecular formula C42H66N4O5S4 and a molecular weight of 835.28 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
PubChem CID167585340
Molecular FormulaC42H66N4O5S4
Molecular Weight835.28 g/mol
Exact Mass834.39
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
SMILESCN(C)[C@H](CN)Cc1ccc(O)cc1.C[C@@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1.C[C@@H](CC(=O)O)c1ccccc1.S.S.S.S
InChIInChI=1S/C21H28N2O2.C11H18N2O.C10H12O2.4H2S/c1-16(18-7-5-4-6-8-18)13-21(25)22-15-19(23(2)3)14-17-9-11-20(24)12-10-17;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9;1-8(7-10(11)12)9-5-3-2-4-6-9;;;;/h4-12,16,19,24H,13-15H2,1-3H3,(H,22,25);3-6,10,14H,7-8,12H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12);4*1H2/t16-,19-;10-;8-;;;;/m000..../s1
InChIKeyHSMPAMPAAJQTBP-TVYIBNPYSA-N
XLogP6.71
TPSA139.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.28
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane 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

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
CID 139568810
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167573804
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid
CID 167595555
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide
CID 175526153
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 165404885

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane (CID 167585340) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane is CN(C)[C@H](CN)Cc1ccc(O)cc1.C[C@@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1.C[C@@H](CC(=O)O)c1ccccc1.S.S.S.S.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane?
The InChIKey is HSMPAMPAAJQTBP-TVYIBNPYSA-N. The full InChI is InChI=1S/C21H28N2O2.C11H18N2O.C10H12O2.4H2S/c1-16(18-7-5-4-6-8-18)13-21(25)22-15-19(23(2)3)14-17-9-11-20(24)12-10-17;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9;1-8(7-10(11)12)9-5-3-2-4-6-9;;;;/h4-12,16,19,24H,13-15H2,1-3H3,(H,22,25);3-6,10,14H,7-8,12H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12);4*1H2/t16-,19-;10-;8-;;;;/m000..../s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane?
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane has a molecular weight of 835.28 g/mol, XLogP of 6.71, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane is sourced from PubChem (CID 167585340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).