(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid

C9H16N2O5 — CID 61143700

IUPAC(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
SMILESCC(C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-5(2)10-9(16)11-6(8(14)15)3-4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H2,10,11,16)/t6-/m0/s1
InChIKeyCXFBKMMDNYTFDE-LURJTMIESA-N
MW232.24 g/mol
LogP0.01
Rot. Bonds6

About (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid

(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid (PubChem CID 61143700) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
PubChem CID61143700
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
SMILESCC(C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-5(2)10-9(16)11-6(8(14)15)3-4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H2,10,11,16)/t6-/m0/s1
InChIKeyCXFBKMMDNYTFDE-LURJTMIESA-N
XLogP0.01
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]pentanedioic acid
CID 82950117
(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
CID 62406533
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid (CID 61143700) is (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid is CC(C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid?
The InChIKey is CXFBKMMDNYTFDE-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O5/c1-5(2)10-9(16)11-6(8(14)15)3-4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H2,10,11,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid has a molecular weight of 232.24 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61143700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).