(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid

C13H24N2O5 — CID 107835658

IUPAC(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
SMILESCC(C)(C)NCCC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-13(2,3)14-8-7-10(16)15-9(12(19)20)5-4-6-11(17)18/h9,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyQWOJFBXVUSCEAK-SECBINFHSA-N
MW288.34 g/mol
LogP0.59
Rot. Bonds9

About (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid

(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid (PubChem CID 107835658) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
PubChem CID107835658
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
SMILESCC(C)(C)NCCC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-13(2,3)14-8-7-10(16)15-9(12(19)20)5-4-6-11(17)18/h9,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyQWOJFBXVUSCEAK-SECBINFHSA-N
XLogP0.59
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(tert-butylamino)acetyl]amino]hexanedioic acid
CID 107835525
(2R)-2-[3-(ethylamino)propanoylamino]hexanedioic acid
CID 114006779
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid
CID 146580229
(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
CID 61174193
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanedioic acid
CID 107835553
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid (CID 107835658) is (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid is CC(C)(C)NCCC(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid?
The InChIKey is QWOJFBXVUSCEAK-SECBINFHSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-13(2,3)14-8-7-10(16)15-9(12(19)20)5-4-6-11(17)18/h9,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid?
(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid has a molecular weight of 288.34 g/mol, XLogP of 0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid is sourced from PubChem (CID 107835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).