3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C14H19ClN2O7S — CID 53469028

IUPAC3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCC(C)OC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H19ClN2O7S/c1-7(2)24-14(20)9(16)3-4-12(18)17-10-5-8(15)6-11(13(10)19)25(21,22)23/h5-7,9,19H,3-4,16H2,1-2H3,(H,17,18)(H,21,22,23)/t9-/m0/s1
InChIKeyJVXAFJHQNVCWLP-VIFPVBQESA-N
MW394.83 g/mol
LogP1.29
Rot. Bonds7

About 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53469028) has the molecular formula C14H19ClN2O7S and a molecular weight of 394.83 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53469028
Molecular FormulaC14H19ClN2O7S
Molecular Weight394.83 g/mol
Exact Mass394.06
IUPAC Name3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCC(C)OC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H19ClN2O7S/c1-7(2)24-14(20)9(16)3-4-12(18)17-10-5-8(15)6-11(13(10)19)25(21,22)23/h5-7,9,19H,3-4,16H2,1-2H3,(H,17,18)(H,21,22,23)/t9-/m0/s1
InChIKeyJVXAFJHQNVCWLP-VIFPVBQESA-N
XLogP1.29
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 51.29
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-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53469028) is 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is CC(C)OC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is JVXAFJHQNVCWLP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19ClN2O7S/c1-7(2)24-14(20)9(16)3-4-12(18)17-10-5-8(15)6-11(13(10)19)25(21,22)23/h5-7,9,19H,3-4,16H2,1-2H3,(H,17,18)(H,21,22,23)/t9-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 394.83 g/mol, XLogP of 1.29, 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-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53469028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).