3-amino-6-tert-butyl-2-methylheptanedioic acid

C12H23NO4 — CID 87854459

IUPAC3-amino-6-tert-butyl-2-methylheptanedioic acid
SMILESCC(C(=O)O)C(N)CCC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7(10(14)15)9(13)6-5-8(11(16)17)12(2,3)4/h7-9H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyMRWLMOAQLDERTG-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds6

About 3-amino-6-tert-butyl-2-methylheptanedioic acid

3-amino-6-tert-butyl-2-methylheptanedioic acid (PubChem CID 87854459) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-amino-6-tert-butyl-2-methylheptanedioic acid.

Molecular Properties

Compound Name3-amino-6-tert-butyl-2-methylheptanedioic acid
PubChem CID87854459
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-amino-6-tert-butyl-2-methylheptanedioic acid
SMILESCC(C(=O)O)C(N)CCC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7(10(14)15)9(13)6-5-8(11(16)17)12(2,3)4/h7-9H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyMRWLMOAQLDERTG-UHFFFAOYSA-N
XLogP1.56
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
3,3-dimethyl-2-(2-propan-2-yloxyethyl)butanoic acid
CID 83138589
(3S)-5-acetamido-3-amino-2-methylpentanoic acid
CID 174276876
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-tert-butyl-11-iodoundecanoic acid
CID 88526895
(3S,5R)-3-amino-2,5,8-trimethylnonanoic acid
CID 150609396
2-tert-butylicosanedioic acid
CID 138542827
2,3,6,6-tetramethylheptanoic acid
CID 81009492
2-tert-butyl-8-ethylnonanedioic acid
CID 175160152
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
7-tert-butyl-2,2-dimethyloctanedioic acid
CID 87586628

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-tert-butyl-2-methylheptanedioic acid?
The IUPAC name of 3-amino-6-tert-butyl-2-methylheptanedioic acid (CID 87854459) is 3-amino-6-tert-butyl-2-methylheptanedioic acid.
What is the SMILES notation for 3-amino-6-tert-butyl-2-methylheptanedioic acid?
The canonical SMILES for 3-amino-6-tert-butyl-2-methylheptanedioic acid is CC(C(=O)O)C(N)CCC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3-amino-6-tert-butyl-2-methylheptanedioic acid?
The InChIKey is MRWLMOAQLDERTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7(10(14)15)9(13)6-5-8(11(16)17)12(2,3)4/h7-9H,5-6,13H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-amino-6-tert-butyl-2-methylheptanedioic acid?
3-amino-6-tert-butyl-2-methylheptanedioic acid has a molecular weight of 245.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-tert-butyl-2-methylheptanedioic acid is sourced from PubChem (CID 87854459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).