(2S)-2-(3-carboxypropanoylamino)hexanedioic acid

C10H15NO7 — CID 134130455

IUPAC(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO7/c12-7(4-5-9(15)16)11-6(10(17)18)2-1-3-8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyUVTJCHZIYQFHKA-LURJTMIESA-N
MW261.23 g/mol
LogP-0.32
Rot. Bonds9

About (2S)-2-(3-carboxypropanoylamino)hexanedioic acid

(2S)-2-(3-carboxypropanoylamino)hexanedioic acid (PubChem CID 134130455) has the molecular formula C10H15NO7 and a molecular weight of 261.23 g/mol. Its IUPAC name is (2S)-2-(3-carboxypropanoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
PubChem CID134130455
Molecular FormulaC10H15NO7
Molecular Weight261.23 g/mol
Exact Mass261.08
IUPAC Name(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO7/c12-7(4-5-9(15)16)11-6(10(17)18)2-1-3-8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyUVTJCHZIYQFHKA-LURJTMIESA-N
XLogP-0.32
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2R)-2-[3-(ethylamino)propanoylamino]hexanedioic acid
CID 114006779
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
CID 107835658
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2R)-2-[[2-(tert-butylamino)acetyl]amino]hexanedioic acid
CID 107835525
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxypropanoylamino)hexanedioic acid?
The IUPAC name of (2S)-2-(3-carboxypropanoylamino)hexanedioic acid (CID 134130455) is (2S)-2-(3-carboxypropanoylamino)hexanedioic acid.
What is the SMILES notation for (2S)-2-(3-carboxypropanoylamino)hexanedioic acid?
The canonical SMILES for (2S)-2-(3-carboxypropanoylamino)hexanedioic acid is O=C(O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-carboxypropanoylamino)hexanedioic acid?
The InChIKey is UVTJCHZIYQFHKA-LURJTMIESA-N. The full InChI is InChI=1S/C10H15NO7/c12-7(4-5-9(15)16)11-6(10(17)18)2-1-3-8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-(3-carboxypropanoylamino)hexanedioic acid?
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid has a molecular weight of 261.23 g/mol, XLogP of -0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxypropanoylamino)hexanedioic acid is sourced from PubChem (CID 134130455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).