(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid

C11H19NO5 — CID 176727519

IUPAC(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
SMILESCC(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-6(2)7(3)10(15)12-8(11(16)17)4-5-9(13)14/h6-8H,4-5H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7-,8+/m1/s1
InChIKeyHGHHDOWAOBEDLA-SFYZADRCSA-N
MW245.27 g/mol
LogP0.71
Rot. Bonds7

About (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid

(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid (PubChem CID 176727519) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
PubChem CID176727519
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
SMILESCC(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-6(2)7(3)10(15)12-8(11(16)17)4-5-9(13)14/h6-8H,4-5H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7-,8+/m1/s1
InChIKeyHGHHDOWAOBEDLA-SFYZADRCSA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2R)-2-(2,3-dimethylbutanoylamino)pentanoic acid
CID 107563339
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]pentanedioic acid
CID 65229065
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid (CID 176727519) is (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid is CC(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid?
The InChIKey is HGHHDOWAOBEDLA-SFYZADRCSA-N. The full InChI is InChI=1S/C11H19NO5/c1-6(2)7(3)10(15)12-8(11(16)17)4-5-9(13)14/h6-8H,4-5H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid has a molecular weight of 245.27 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 176727519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).