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

C11H14ClN3O7S — CID 89449907

IUPAC3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NO
InChIInChI=1S/C11H14ClN3O7S/c12-5-3-7(10(17)8(4-5)23(20,21)22)14-9(16)2-1-6(13)11(18)15-19/h3-4,6,17,19H,1-2,13H2,(H,14,16)(H,15,18)(H,20,21,22)/t6-/m0/s1
InChIKeyHCNGVCHIYKBOOY-LURJTMIESA-N
MW367.77 g/mol
LogP-0.16
Rot. Bonds6

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

3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 89449907) has the molecular formula C11H14ClN3O7S and a molecular weight of 367.77 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID89449907
Molecular FormulaC11H14ClN3O7S
Molecular Weight367.77 g/mol
Exact Mass367.02
IUPAC Name3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NO
InChIInChI=1S/C11H14ClN3O7S/c12-5-3-7(10(17)8(4-5)23(20,21)22)14-9(16)2-1-6(13)11(18)15-19/h3-4,6,17,19H,1-2,13H2,(H,14,16)(H,15,18)(H,20,21,22)/t6-/m0/s1
InChIKeyHCNGVCHIYKBOOY-LURJTMIESA-N
XLogP-0.16
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.77
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 89449907) is 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NO.
What is the InChIKey of 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is HCNGVCHIYKBOOY-LURJTMIESA-N. The full InChI is InChI=1S/C11H14ClN3O7S/c12-5-3-7(10(17)8(4-5)23(20,21)22)14-9(16)2-1-6(13)11(18)15-19/h3-4,6,17,19H,1-2,13H2,(H,14,16)(H,15,18)(H,20,21,22)/t6-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 367.77 g/mol, XLogP of -0.16, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-(hydroxyamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89449907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).