2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid

C13H25N3O3 — CID 104686613

IUPAC2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCN1CCCC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-11(12(17)18)5-4-6-14-13(19)15-7-10-16-8-2-3-9-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyBXOSDKOPWHIDCV-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.88
Rot. Bonds8

About 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid

2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid (PubChem CID 104686613) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
PubChem CID104686613
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCN1CCCC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-11(12(17)18)5-4-6-14-13(19)15-7-10-16-8-2-3-9-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyBXOSDKOPWHIDCV-UHFFFAOYSA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
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-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
CID 67154377
5-amino-2-methyl-N-(2-piperidin-1-ylethyl)pentanamide
CID 104684890
6-amino-2-methyl-N-(2-pyrrolidin-1-ylethyl)heptanamide
CID 65292561
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
2-methyl-6-(3-pyrrolidin-1-ylpropylamino)heptanoic acid
CID 65289087
N-[3-(2-piperidin-1-ylethylcarbamoylamino)propyl]acetamide
CID 20736239
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid (CID 104686613) is 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NCCN1CCCC1)C(=O)O.
What is the InChIKey of 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid?
The InChIKey is BXOSDKOPWHIDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-11(12(17)18)5-4-6-14-13(19)15-7-10-16-8-2-3-9-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid?
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104686613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).