3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C19H21Cl2N3O6S — CID 71542641

IUPAC3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2N3O6S/c20-12-3-1-2-11(8-12)6-7-23-19(27)14(22)4-5-17(25)24-15-9-13(21)10-16(18(15)26)31(28,29)30/h1-3,8-10,14,26H,4-7,22H2,(H,23,27)(H,24,25)(H,28,29,30)/t14-/m0/s1
InChIKeyMALJWUBSEFTRCS-AWEZNQCLSA-N
MW490.37 g/mol
LogP2.35
Rot. Bonds9

About 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 71542641) has the molecular formula C19H21Cl2N3O6S and a molecular weight of 490.37 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID71542641
Molecular FormulaC19H21Cl2N3O6S
Molecular Weight490.37 g/mol
Exact Mass489.05
IUPAC Name3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2N3O6S/c20-12-3-1-2-11(8-12)6-7-23-19(27)14(22)4-5-17(25)24-15-9-13(21)10-16(18(15)26)31(28,29)30/h1-3,8-10,14,26H,4-7,22H2,(H,23,27)(H,24,25)(H,28,29,30)/t14-/m0/s1
InChIKeyMALJWUBSEFTRCS-AWEZNQCLSA-N
XLogP2.35
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89449897
2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 61276094
(2R)-2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 103794106
3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 157378185
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
CID 174842970
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
5-chloro-3-[(2S)-2,5-diamino-1,5-dioxo-1-(2-phenylethylamino)pentan-3-yl]-2-hydroxybenzenesulfonic acid
CID 89346520
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
2-N-[2-(3-chlorophenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139892

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 71542641) is 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is MALJWUBSEFTRCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21Cl2N3O6S/c20-12-3-1-2-11(8-12)6-7-23-19(27)14(22)4-5-17(25)24-15-9-13(21)10-16(18(15)26)31(28,29)30/h1-3,8-10,14,26H,4-7,22H2,(H,23,27)(H,24,25)(H,28,29,30)/t14-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 490.37 g/mol, XLogP of 2.35, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 71542641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).