(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid

C12H20N2O5 — CID 107840303

IUPAC(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCCC1CC1)C(=O)O
InChIInChI=1S/C12H20N2O5/c15-10(16)3-1-2-9(11(17)18)14-12(19)13-7-6-8-4-5-8/h8-9H,1-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyNNPLZTBZYVBOTD-SECBINFHSA-N
MW272.30 g/mol
LogP0.79
Rot. Bonds9

About (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid

(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid (PubChem CID 107840303) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
PubChem CID107840303
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCCC1CC1)C(=O)O
InChIInChI=1S/C12H20N2O5/c15-10(16)3-1-2-9(11(17)18)14-12(19)13-7-6-8-4-5-8/h8-9H,1-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyNNPLZTBZYVBOTD-SECBINFHSA-N
XLogP0.79
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
(2R)-2-[2-(4-methylcyclohexyl)ethylcarbamoylamino]pentanoic acid
CID 107567070
(2S)-4-hydroxy-2-[2-(4-methylcyclohexyl)ethylcarbamoylamino]butanoic acid
CID 107827982
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
(2R)-2-(dicyclopropylmethylcarbamoylamino)hexanedioic acid
CID 107839000
(2R)-2-(2-cyclopentylethylcarbamoylamino)-3-hydroxypropanoic acid
CID 80757095
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid (CID 107840303) is (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)NCCC1CC1)C(=O)O.
What is the InChIKey of (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid?
The InChIKey is NNPLZTBZYVBOTD-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N2O5/c15-10(16)3-1-2-9(11(17)18)14-12(19)13-7-6-8-4-5-8/h8-9H,1-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1.
What are the key properties of (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid?
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 107840303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).