2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane

C15H28N2O7 — CID 144741623

IUPAC2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
SMILESCC(C)(C)C(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.CCC
InChIInChI=1S/C12H20N2O7.C3H8/c1-12(2,3)8(10(19)20)14-11(21)13-6(9(17)18)4-5-7(15)16;1-3-2/h6,8H,4-5H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21);3H2,1-2H3
InChIKeyMESWCNVLVAVMGH-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.52
Rot. Bonds7

About 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane

2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane (PubChem CID 144741623) has the molecular formula C15H28N2O7 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane.

Molecular Properties

Compound Name2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
PubChem CID144741623
Molecular FormulaC15H28N2O7
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Name2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
SMILESCC(C)(C)C(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.CCC
InChIInChI=1S/C12H20N2O7.C3H8/c1-12(2,3)8(10(19)20)14-11(21)13-6(9(17)18)4-5-7(15)16;1-3-2/h6,8H,4-5H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21);3H2,1-2H3
InChIKeyMESWCNVLVAVMGH-UHFFFAOYSA-N
XLogP1.52
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid
CID 171843584
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61187872
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(propanoylamino)pentanedioic acid
CID 10436353

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane?
The IUPAC name of 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane (CID 144741623) is 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane.
What is the SMILES notation for 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane?
The canonical SMILES for 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane is CC(C)(C)C(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.CCC.
What is the InChIKey of 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane?
The InChIKey is MESWCNVLVAVMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7.C3H8/c1-12(2,3)8(10(19)20)14-11(21)13-6(9(17)18)4-5-7(15)16;1-3-2/h6,8H,4-5H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21);3H2,1-2H3.
What are the key properties of 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane?
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane has a molecular weight of 348.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane is sourced from PubChem (CID 144741623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).