(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid

C13H24N2O5 — CID 107827677

IUPAC(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)NCCCC(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-9(2)5-4-8-14-13(19)15-10(12(17)18)6-7-11(16)20-3/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyTWCJSFAHEQFNHD-SNVBAGLBSA-N
MW288.34 g/mol
LogP1.13
Rot. Bonds9

About (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid

(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 107827677) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
PubChem CID107827677
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)NCCCC(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-9(2)5-4-8-14-13(19)15-10(12(17)18)6-7-11(16)20-3/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyTWCJSFAHEQFNHD-SNVBAGLBSA-N
XLogP1.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2R)-5-methoxy-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829264
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826543
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid (CID 107827677) is (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)NCCCC(C)C)C(=O)O.
What is the InChIKey of (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid?
The InChIKey is TWCJSFAHEQFNHD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-9(2)5-4-8-14-13(19)15-10(12(17)18)6-7-11(16)20-3/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1.
What are the key properties of (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid?
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 107827677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).