2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid

C13H25N3O4 — CID 104686919

IUPAC2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
SMILESCC(C)CNC(=O)CNC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(2)7-15-11(17)8-16-13(20)14-6-4-5-10(3)12(18)19/h9-10H,4-8H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyBODXYBRUOWOIGR-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.56
Rot. Bonds9

About 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid

2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid (PubChem CID 104686919) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
PubChem CID104686919
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
SMILESCC(C)CNC(=O)CNC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(2)7-15-11(17)8-16-13(20)14-6-4-5-10(3)12(18)19/h9-10H,4-8H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyBODXYBRUOWOIGR-UHFFFAOYSA-N
XLogP0.56
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(3-sulfamoylpropylcarbamoylamino)pentanoic acid
CID 113441245
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
5-(2-methoxyethylcarbamoylamino)-2-methylpentanoic acid
CID 104686069
5-amino-2-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]pentanamide
CID 104685574
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-methyl-3-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]propanoic acid
CID 62669389
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid (CID 104686919) is 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid is CC(C)CNC(=O)CNC(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid?
The InChIKey is BODXYBRUOWOIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(2)7-15-11(17)8-16-13(20)14-6-4-5-10(3)12(18)19/h9-10H,4-8H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20).
What are the key properties of 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid?
2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 104686919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).