(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid

C16H28N2O6 — CID 140995726

IUPAC(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid
SMILESCC(C)(C)N[C@H](C(=O)O)C(=O)CCC(=O)[C@H](NC(C)(C)C)C(=O)O
InChIInChI=1S/C16H28N2O6/c1-15(2,3)17-11(13(21)22)9(19)7-8-10(20)12(14(23)24)18-16(4,5)6/h11-12,17-18H,7-8H2,1-6H3,(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyZSKWHELQTOUKQA-RYUDHWBXSA-N
MW344.41 g/mol
LogP0.59
Rot. Bonds9

About (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid

(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid (PubChem CID 140995726) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid.

Molecular Properties

Compound Name(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid
PubChem CID140995726
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid
SMILESCC(C)(C)N[C@H](C(=O)O)C(=O)CCC(=O)[C@H](NC(C)(C)C)C(=O)O
InChIInChI=1S/C16H28N2O6/c1-15(2,3)17-11(13(21)22)9(19)7-8-10(20)12(14(23)24)18-16(4,5)6/h11-12,17-18H,7-8H2,1-6H3,(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyZSKWHELQTOUKQA-RYUDHWBXSA-N
XLogP0.59
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-4-hydroxybutanoic acid
CID 83695715
2-(tert-butylamino)-2-chloroacetic acid
CID 142800381
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
(2R)-2-(tert-butylamino)-5-ethoxy-5-oxopentanoic acid
CID 154614545
(2S)-2-(tert-butylamino)-3-methylbutanoic acid
CID 12837673
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
(2S)-2-(tert-butylamino)-5-(3,3-dimethylbutanoylamino)-5-oxopentanoic acid
CID 167342932
2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
(2R)-2-(tert-butylamino)-N-ethylpropanamide
CID 146263926
(2S)-2-(tert-butylamino)-1-hydroxypentan-3-one
CID 89135586

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid?
The IUPAC name of (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid (CID 140995726) is (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid.
What is the SMILES notation for (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid?
The canonical SMILES for (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid is CC(C)(C)N[C@H](C(=O)O)C(=O)CCC(=O)[C@H](NC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid?
The InChIKey is ZSKWHELQTOUKQA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-15(2,3)17-11(13(21)22)9(19)7-8-10(20)12(14(23)24)18-16(4,5)6/h11-12,17-18H,7-8H2,1-6H3,(H,21,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid?
(2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid has a molecular weight of 344.41 g/mol, XLogP of 0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2,7-bis(tert-butylamino)-3,6-dioxooctanedioic acid is sourced from PubChem (CID 140995726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).