(2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid

C12H19NO4 — CID 21308790

IUPAC(2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C12H19NO4/c1-8(2)7-9(12(16)17)13-10(14)5-3-4-6-11(13)15/h8-9H,3-7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyCBXSBIVMBOHXPN-VIFPVBQESA-N
MW241.29 g/mol
LogP1.41
Rot. Bonds4

About (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid

(2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid (PubChem CID 21308790) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
PubChem CID21308790
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C12H19NO4/c1-8(2)7-9(12(16)17)13-10(14)5-3-4-6-11(13)15/h8-9H,3-7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyCBXSBIVMBOHXPN-VIFPVBQESA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid (CID 21308790) is (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
The InChIKey is CBXSBIVMBOHXPN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)7-9(12(16)17)13-10(14)5-3-4-6-11(13)15/h8-9H,3-7H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
(2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,7-dioxoazepan-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 21308790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).