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

C13H17ClN2O7S — CID 53469027

IUPAC3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCCOC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H17ClN2O7S/c1-2-23-13(19)8(15)3-4-11(17)16-9-5-7(14)6-10(12(9)18)24(20,21)22/h5-6,8,18H,2-4,15H2,1H3,(H,16,17)(H,20,21,22)/t8-/m0/s1
InChIKeyMZLFWFSWTZWLDH-QMMMGPOBSA-N
MW380.81 g/mol
LogP0.90
Rot. Bonds7

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

3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53469027) has the molecular formula C13H17ClN2O7S and a molecular weight of 380.81 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53469027
Molecular FormulaC13H17ClN2O7S
Molecular Weight380.81 g/mol
Exact Mass380.04
IUPAC Name3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCCOC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H17ClN2O7S/c1-2-23-13(19)8(15)3-4-11(17)16-9-5-7(14)6-10(12(9)18)24(20,21)22/h5-6,8,18H,2-4,15H2,1H3,(H,16,17)(H,20,21,22)/t8-/m0/s1
InChIKeyMZLFWFSWTZWLDH-QMMMGPOBSA-N
XLogP0.90
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 50.90
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-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53469027) is 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is CCOC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is MZLFWFSWTZWLDH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17ClN2O7S/c1-2-23-13(19)8(15)3-4-11(17)16-9-5-7(14)6-10(12(9)18)24(20,21)22/h5-6,8,18H,2-4,15H2,1H3,(H,16,17)(H,20,21,22)/t8-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 380.81 g/mol, XLogP of 0.90, 7 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-ethoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53469027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).