(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid

C12H17N3O6 — CID 106374611

IUPAC(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid
SMILESCc1cnc(CNC(=O)N[C@H](CCCC(=O)O)C(=O)O)o1
InChIInChI=1S/C12H17N3O6/c1-7-5-13-9(21-7)6-14-12(20)15-8(11(18)19)3-2-4-10(16)17/h5,8H,2-4,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyPPLFVPIYDAYLJE-MRVPVSSYSA-N
MW299.28 g/mol
LogP0.49
Rot. Bonds8

About (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid

(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid (PubChem CID 106374611) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid
PubChem CID106374611
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid
SMILESCc1cnc(CNC(=O)N[C@H](CCCC(=O)O)C(=O)O)o1
InChIInChI=1S/C12H17N3O6/c1-7-5-13-9(21-7)6-14-12(20)15-8(11(18)19)3-2-4-10(16)17/h5,8H,2-4,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyPPLFVPIYDAYLJE-MRVPVSSYSA-N
XLogP0.49
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106374550
2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanoic acid
CID 106374706
(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
CID 106374415
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
CID 107839056
3-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 106374501
2-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]propanoic acid
CID 106374475
2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]acetic acid
CID 106374600
1-ethyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]urea
CID 103738715
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
2-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
CID 106374246
5-methyl-3-[[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]methyl]hexanoic acid
CID 106374847

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid (CID 106374611) is (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid is Cc1cnc(CNC(=O)N[C@H](CCCC(=O)O)C(=O)O)o1.
What is the InChIKey of (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid?
The InChIKey is PPLFVPIYDAYLJE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-7-5-13-9(21-7)6-14-12(20)15-8(11(18)19)3-2-4-10(16)17/h5,8H,2-4,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid?
(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid has a molecular weight of 299.28 g/mol, XLogP of 0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid is sourced from PubChem (CID 106374611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).