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

C12H15ClN2O7S — CID 53468834

IUPAC3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H15ClN2O7S/c1-22-12(18)7(14)2-3-10(16)15-8-4-6(13)5-9(11(8)17)23(19,20)21/h4-5,7,17H,2-3,14H2,1H3,(H,15,16)(H,19,20,21)/t7-/m0/s1
InChIKeyAAYDXOLGEAEGHI-ZETCQYMHSA-N
MW366.78 g/mol
LogP0.51
Rot. Bonds6

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

3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53468834) has the molecular formula C12H15ClN2O7S and a molecular weight of 366.78 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53468834
Molecular FormulaC12H15ClN2O7S
Molecular Weight366.78 g/mol
Exact Mass366.03
IUPAC Name3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H15ClN2O7S/c1-22-12(18)7(14)2-3-10(16)15-8-4-6(13)5-9(11(8)17)23(19,20)21/h4-5,7,17H,2-3,14H2,1H3,(H,15,16)(H,19,20,21)/t7-/m0/s1
InChIKeyAAYDXOLGEAEGHI-ZETCQYMHSA-N
XLogP0.51
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53468834) is 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is COC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is AAYDXOLGEAEGHI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15ClN2O7S/c1-22-12(18)7(14)2-3-10(16)15-8-4-6(13)5-9(11(8)17)23(19,20)21/h4-5,7,17H,2-3,14H2,1H3,(H,15,16)(H,19,20,21)/t7-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 366.78 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53468834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).