(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid

C13H22N4O4 — CID 78976075

IUPAC(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCOCCn1cc(NC(=O)N[C@H](CC(C)C)C(=O)O)cn1
InChIInChI=1S/C13H22N4O4/c1-9(2)6-11(12(18)19)16-13(20)15-10-7-14-17(8-10)4-5-21-3/h7-9,11H,4-6H2,1-3H3,(H,18,19)(H2,15,16,20)/t11-/m1/s1
InChIKeyVCWQMALEBHVBAU-LLVKDONJSA-N
MW298.34 g/mol
LogP1.15
Rot. Bonds8

About (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid

(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 78976075) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
PubChem CID78976075
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCOCCn1cc(NC(=O)N[C@H](CC(C)C)C(=O)O)cn1
InChIInChI=1S/C13H22N4O4/c1-9(2)6-11(12(18)19)16-13(20)15-10-7-14-17(8-10)4-5-21-3/h7-9,11H,4-6H2,1-3H3,(H,18,19)(H2,15,16,20)/t11-/m1/s1
InChIKeyVCWQMALEBHVBAU-LLVKDONJSA-N
XLogP1.15
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid (CID 78976075) is (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid is COCCn1cc(NC(=O)N[C@H](CC(C)C)C(=O)O)cn1.
What is the InChIKey of (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VCWQMALEBHVBAU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-9(2)6-11(12(18)19)16-13(20)15-10-7-14-17(8-10)4-5-21-3/h7-9,11H,4-6H2,1-3H3,(H,18,19)(H2,15,16,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78976075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).