4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid

C16H19BrN2O5 — CID 170324042

IUPAC4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NCCCC(=O)O)c2c(O)cc(Br)cc21
InChIInChI=1S/C16H19BrN2O5/c1-16(2)10-6-9(17)7-11(20)14(10)19(15(16)24)8-12(21)18-5-3-4-13(22)23/h6-7,20H,3-5,8H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPVOPSHRYBNBNTL-UHFFFAOYSA-N
MW399.24 g/mol
LogP1.76
Rot. Bonds6

About 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid

4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid (PubChem CID 170324042) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
PubChem CID170324042
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NCCCC(=O)O)c2c(O)cc(Br)cc21
InChIInChI=1S/C16H19BrN2O5/c1-16(2)10-6-9(17)7-11(20)14(10)19(15(16)24)8-12(21)18-5-3-4-13(22)23/h6-7,20H,3-5,8H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPVOPSHRYBNBNTL-UHFFFAOYSA-N
XLogP1.76
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid (CID 170324042) is 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid is CC1(C)C(=O)N(CC(=O)NCCCC(=O)O)c2c(O)cc(Br)cc21.
What is the InChIKey of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is PVOPSHRYBNBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-16(2)10-6-9(17)7-11(20)14(10)19(15(16)24)8-12(21)18-5-3-4-13(22)23/h6-7,20H,3-5,8H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 399.24 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 170324042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).