(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid

C12H22N2O5 — CID 114174501

IUPAC(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
SMILESCCC(C)(CC)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-12(3,5-2)14-11(19)13-8(10(17)18)6-7-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
InChIKeyPXYVWYUWJILQQG-QMMMGPOBSA-N
MW274.32 g/mol
LogP1.18
Rot. Bonds8

About (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid

(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid (PubChem CID 114174501) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
PubChem CID114174501
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
SMILESCCC(C)(CC)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-12(3,5-2)14-11(19)13-8(10(17)18)6-7-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
InChIKeyPXYVWYUWJILQQG-QMMMGPOBSA-N
XLogP1.18
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330722
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]pentanedioic acid
CID 104862179
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
CID 106330764
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-(propanoylamino)pentanedioic acid
CID 10436353
5-amino-2-(tert-butylcarbamoylamino)-5-oxopentanoic acid
CID 43210526
2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330759
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid (CID 114174501) is (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid is CCC(C)(CC)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
The InChIKey is PXYVWYUWJILQQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-12(3,5-2)14-11(19)13-8(10(17)18)6-7-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 114174501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).