3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid

C11H14ClN3O7S — CID 89346541

IUPAC3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCOC(=O)[C@@H](N)CNC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H14ClN3O7S/c1-22-10(17)6(13)4-14-11(18)15-7-2-5(12)3-8(9(7)16)23(19,20)21/h2-3,6,16H,4,13H2,1H3,(H2,14,15,18)(H,19,20,21)/t6-/m0/s1
InChIKeyMQJSAAOJWHTQHV-LURJTMIESA-N
MW367.77 g/mol
LogP-0.09
Rot. Bonds5

About 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 89346541) has the molecular formula C11H14ClN3O7S and a molecular weight of 367.77 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID89346541
Molecular FormulaC11H14ClN3O7S
Molecular Weight367.77 g/mol
Exact Mass367.02
IUPAC Name3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCOC(=O)[C@@H](N)CNC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H14ClN3O7S/c1-22-10(17)6(13)4-14-11(18)15-7-2-5(12)3-8(9(7)16)23(19,20)21/h2-3,6,16H,4,13H2,1H3,(H2,14,15,18)(H,19,20,21)/t6-/m0/s1
InChIKeyMQJSAAOJWHTQHV-LURJTMIESA-N
XLogP-0.09
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
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-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 89346541) is 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid is COC(=O)[C@@H](N)CNC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is MQJSAAOJWHTQHV-LURJTMIESA-N. The full InChI is InChI=1S/C11H14ClN3O7S/c1-22-10(17)6(13)4-14-11(18)15-7-2-5(12)3-8(9(7)16)23(19,20)21/h2-3,6,16H,4,13H2,1H3,(H2,14,15,18)(H,19,20,21)/t6-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 367.77 g/mol, XLogP of -0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89346541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).