(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid

C15H25NO7 — CID 162074248

IUPAC(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
SMILESCC(C)(C)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO7/c1-15(2,3)16-10(5-7-13(20)21)11(17)8-9(14(22)23)4-6-12(18)19/h9-10,16H,4-8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyZBMNVZPNXSMAOE-VHSXEESVSA-N
MW331.37 g/mol
LogP1.13
Rot. Bonds11

About (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid

(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid (PubChem CID 162074248) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
PubChem CID162074248
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
SMILESCC(C)(C)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO7/c1-15(2,3)16-10(5-7-13(20)21)11(17)8-9(14(22)23)4-6-12(18)19/h9-10,16H,4-8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyZBMNVZPNXSMAOE-VHSXEESVSA-N
XLogP1.13
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid with MolForge

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Related Compounds

(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid
CID 158441499
(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
CID 157337806
2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
CID 157158562
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348044
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
5-methylhexane-1,3,5-tricarboxylic acid
CID 167346371
2-heptylpentanedioic acid
CID 18353896

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid?
The IUPAC name of (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid (CID 162074248) is (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid.
What is the SMILES notation for (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid?
The canonical SMILES for (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid is CC(C)(C)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid?
The InChIKey is ZBMNVZPNXSMAOE-VHSXEESVSA-N. The full InChI is InChI=1S/C15H25NO7/c1-15(2,3)16-10(5-7-13(20)21)11(17)8-9(14(22)23)4-6-12(18)19/h9-10,16H,4-8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10+/m0/s1.
What are the key properties of (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid?
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid is sourced from PubChem (CID 162074248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).