5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid

C19H22ClN3O6S — CID 89346520

IUPAC5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid
SMILESNC(=O)CC(c1cc(Cl)cc(S(=O)(=O)O)c1O)[C@H](N)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H22ClN3O6S/c20-12-8-14(18(25)15(9-12)30(27,28)29)13(10-16(21)24)17(22)19(26)23-7-6-11-4-2-1-3-5-11/h1-5,8-9,13,17,25H,6-7,10,22H2,(H2,21,24)(H,23,26)(H,27,28,29)/t13?,17-/m0/s1
InChIKeyJFGBBNCTBOQBGP-RUINGEJQSA-N
MW455.92 g/mol
LogP0.94
Rot. Bonds9

About 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid

5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid (PubChem CID 89346520) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid
PubChem CID89346520
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Name5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid
SMILESNC(=O)CC(c1cc(Cl)cc(S(=O)(=O)O)c1O)[C@H](N)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H22ClN3O6S/c20-12-8-14(18(25)15(9-12)30(27,28)29)13(10-16(21)24)17(22)19(26)23-7-6-11-4-2-1-3-5-11/h1-5,8-9,13,17,25H,6-7,10,22H2,(H2,21,24)(H,23,26)(H,27,28,29)/t13?,17-/m0/s1
InChIKeyJFGBBNCTBOQBGP-RUINGEJQSA-N
XLogP0.94
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 157378185
3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 71542641
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]butanediamide
CID 83340796
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
2-amino-2-(2-hydroxyphenyl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 67642182
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid (CID 89346520) is 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid is NC(=O)CC(c1cc(Cl)cc(S(=O)(=O)O)c1O)[C@H](N)C(=O)NCCc1ccccc1.
What is the InChIKey of 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid?
The InChIKey is JFGBBNCTBOQBGP-RUINGEJQSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c20-12-8-14(18(25)15(9-12)30(27,28)29)13(10-16(21)24)17(22)19(26)23-7-6-11-4-2-1-3-5-11/h1-5,8-9,13,17,25H,6-7,10,22H2,(H2,21,24)(H,23,26)(H,27,28,29)/t13?,17-/m0/s1.
What are the key properties of 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid?
5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid has a molecular weight of 455.92 g/mol, XLogP of 0.94, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89346520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).