(2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid

C13H17ClN2O7S — CID 71542722

IUPAC(2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid
SMILESCN(C)[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C13H17ClN2O7S/c1-16(2)9(13(19)20)3-4-11(17)15-8-5-7(14)6-10(12(8)18)24(21,22)23/h5-6,9,18H,3-4H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/t9-/m0/s1
InChIKeyOGFXRPHTBPWZCA-VIFPVBQESA-N
MW380.81 g/mol
LogP1.03
Rot. Bonds7

About (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid

(2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid (PubChem CID 71542722) has the molecular formula C13H17ClN2O7S and a molecular weight of 380.81 g/mol. Its IUPAC name is (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid
PubChem CID71542722
Molecular FormulaC13H17ClN2O7S
Molecular Weight380.81 g/mol
Exact Mass380.04
IUPAC Name(2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid
SMILESCN(C)[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C13H17ClN2O7S/c1-16(2)9(13(19)20)3-4-11(17)15-8-5-7(14)6-10(12(8)18)24(21,22)23/h5-6,9,18H,3-4H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/t9-/m0/s1
InChIKeyOGFXRPHTBPWZCA-VIFPVBQESA-N
XLogP1.03
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid (CID 71542722) is (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid is CN(C)[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid?
The InChIKey is OGFXRPHTBPWZCA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN2O7S/c1-16(2)9(13(19)20)3-4-11(17)15-8-5-7(14)6-10(12(8)18)24(21,22)23/h5-6,9,18H,3-4H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/t9-/m0/s1.
What are the key properties of (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid?
(2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid has a molecular weight of 380.81 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(5-chloro-2-hydroxy-3-sulfoanilino)-2-(dimethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 71542722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).