(2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid

C13H22N2O6 — CID 107841154

IUPAC(2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid
SMILESCC1(NC(=O)N[C@H](CCCC(=O)O)C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O6/c1-13(5-7-21-8-6-13)15-12(20)14-9(11(18)19)3-2-4-10(16)17/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m1/s1
InChIKeyCFMMXGXDJUTYAQ-SECBINFHSA-N
MW302.33 g/mol
LogP0.56
Rot. Bonds7

About (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid

(2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid (PubChem CID 107841154) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid
PubChem CID107841154
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid
SMILESCC1(NC(=O)N[C@H](CCCC(=O)O)C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O6/c1-13(5-7-21-8-6-13)15-12(20)14-9(11(18)19)3-2-4-10(16)17/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m1/s1
InChIKeyCFMMXGXDJUTYAQ-SECBINFHSA-N
XLogP0.56
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-methylcyclohexyl)carbamoylamino]hexanedioic acid
CID 107839454
2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491249
(2S)-4-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 104866649
2-[(3-methyloxan-3-yl)carbamoylamino]hexanoic acid
CID 114114265
3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
CID 104866659
(2R)-3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
CID 104895362
(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491250
4-amino-2-[(3-methyloxolan-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 113364506
5-methoxy-2-[(1-methylcyclohexyl)carbamoylamino]pentanoic acid
CID 81085133
(2R)-5-methoxy-2-[(1-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 107828105
(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid
CID 107840772
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid (CID 107841154) is (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid is CC1(NC(=O)N[C@H](CCCC(=O)O)C(=O)O)CCOCC1.
What is the InChIKey of (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid?
The InChIKey is CFMMXGXDJUTYAQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-13(5-7-21-8-6-13)15-12(20)14-9(11(18)19)3-2-4-10(16)17/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid?
(2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid has a molecular weight of 302.33 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyloxan-4-yl)carbamoylamino]hexanedioic acid is sourced from PubChem (CID 107841154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).