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

C12H22N2O5 — CID 61471190

IUPAC(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
SMILESCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-4-8(7(2)3)13-12(19)14-9(11(17)18)5-6-10(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8?,9-/m0/s1
InChIKeyABTZEGDVOIYRSR-GKAPJAKFSA-N
MW274.32 g/mol
LogP1.04
Rot. Bonds8

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

(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid (PubChem CID 61471190) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
PubChem CID61471190
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
SMILESCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-4-8(7(2)3)13-12(19)14-9(11(17)18)5-6-10(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8?,9-/m0/s1
InChIKeyABTZEGDVOIYRSR-GKAPJAKFSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-methylpentan-3-ylcarbamoylamino)pentanoic acid
CID 107566471
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 107826796
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848913
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 81085452
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid (CID 61471190) is (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid is CCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
The InChIKey is ABTZEGDVOIYRSR-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-8(7(2)3)13-12(19)14-9(11(17)18)5-6-10(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61471190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).