(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid

C10H18N2O5 — CID 64677368

IUPAC(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
SMILESCC(C)(N)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-10(2,11)5-7(13)12-6(9(16)17)3-4-8(14)15/h6H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyQIGBENTZJWQWTP-LURJTMIESA-N
MW246.26 g/mol
LogP-0.45
Rot. Bonds7

About (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid

(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid (PubChem CID 64677368) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
PubChem CID64677368
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
SMILESCC(C)(N)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-10(2,11)5-7(13)12-6(9(16)17)3-4-8(14)15/h6H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyQIGBENTZJWQWTP-LURJTMIESA-N
XLogP-0.45
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-5-amino-2-[(3-hydroxy-3-methylbutanoyl)amino]-5-oxopentanoic acid
CID 90239937
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid
CID 90258112
2-[(3-hydroxy-3-methylnonanoyl)amino]pentanedioic acid
CID 90258594
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
CID 87795061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid (CID 64677368) is (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid is CC(C)(N)CC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid?
The InChIKey is QIGBENTZJWQWTP-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N2O5/c1-10(2,11)5-7(13)12-6(9(16)17)3-4-8(14)15/h6H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid?
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid has a molecular weight of 246.26 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid is sourced from PubChem (CID 64677368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).