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

C15H20ClN3O7S — CID 53374669

IUPAC3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1
InChIInChI=1S/C15H20ClN3O7S/c16-9-7-11(14(21)12(8-9)27(23,24)25)18-13(20)2-1-10(17)15(22)19-3-5-26-6-4-19/h7-8,10,21H,1-6,17H2,(H,18,20)(H,23,24,25)/t10-/m0/s1
InChIKeyDPPAPMQOSKTCJI-JTQLQIEISA-N
MW421.86 g/mol
LogP0.20
Rot. Bonds6

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

3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53374669) has the molecular formula C15H20ClN3O7S and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53374669
Molecular FormulaC15H20ClN3O7S
Molecular Weight421.86 g/mol
Exact Mass421.07
IUPAC Name3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1
InChIInChI=1S/C15H20ClN3O7S/c16-9-7-11(14(21)12(8-9)27(23,24)25)18-13(20)2-1-10(17)15(22)19-3-5-26-6-4-19/h7-8,10,21H,1-6,17H2,(H,18,20)(H,23,24,25)/t10-/m0/s1
InChIKeyDPPAPMQOSKTCJI-JTQLQIEISA-N
XLogP0.20
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 50.20
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-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53374669) is 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1.
What is the InChIKey of 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is DPPAPMQOSKTCJI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClN3O7S/c16-9-7-11(14(21)12(8-9)27(23,24)25)18-13(20)2-1-10(17)15(22)19-3-5-26-6-4-19/h7-8,10,21H,1-6,17H2,(H,18,20)(H,23,24,25)/t10-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 421.86 g/mol, XLogP of 0.20, 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-morpholin-4-yl-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53374669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).