3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid

C21H25ClN2O6S — CID 157378185

IUPAC3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H25ClN2O6S/c22-16-11-15(20(26)19(13-16)31(28,29)30)12-17(25)8-9-18(23)21(27)24-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13,18,26H,4,7-10,12,23H2,(H,24,27)(H,28,29,30)/t18-/m0/s1
InChIKeyBKOGWNZIGVYXAY-SFHVURJKSA-N
MW468.96 g/mol
LogP2.26
Rot. Bonds11

About 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid

3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 157378185) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID157378185
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H25ClN2O6S/c22-16-11-15(20(26)19(13-16)31(28,29)30)12-17(25)8-9-18(23)21(27)24-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13,18,26H,4,7-10,12,23H2,(H,24,27)(H,28,29,30)/t18-/m0/s1
InChIKeyBKOGWNZIGVYXAY-SFHVURJKSA-N
XLogP2.26
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 71542641
(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
CID 174842970
3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 159621241
5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid
CID 89346520
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide
CID 106336413
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
(2S)-2-amino-4-phenyl-N-(5,5,5-trifluoropentyl)butanamide
CID 104984699
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid (CID 157378185) is 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCCc1ccccc1.
What is the InChIKey of 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is BKOGWNZIGVYXAY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c22-16-11-15(20(26)19(13-16)31(28,29)30)12-17(25)8-9-18(23)21(27)24-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13,18,26H,4,7-10,12,23H2,(H,24,27)(H,28,29,30)/t18-/m0/s1.
What are the key properties of 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 468.96 g/mol, XLogP of 2.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 157378185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).