1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid

C13H23N3O4 — CID 63720993

IUPAC1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H23N3O4/c1-4-7(2)10(15-13(14)20)11(17)16-5-8(3)9(6-16)12(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)(H3,14,15,20)
InChIKeyFGKIWORWIVDJMG-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.25
Rot. Bonds5

About 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720993) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720993
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H23N3O4/c1-4-7(2)10(15-13(14)20)11(17)16-5-8(3)9(6-16)12(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)(H3,14,15,20)
InChIKeyFGKIWORWIVDJMG-UHFFFAOYSA-N
XLogP0.25
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)urea
CID 60634981
4-methyl-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63720250
(3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl)urea
CID 60634937
[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 43391802
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 112627448
2-[4-[2-(carbamoylamino)-3-methylpentanoyl]morpholin-2-yl]acetic acid
CID 66420571
1-(4-amino-2-methylbutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 80544995
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085897
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55230725
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98540017

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720993) is 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid is CCC(C)C(NC(N)=O)C(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FGKIWORWIVDJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-7(2)10(15-13(14)20)11(17)16-5-8(3)9(6-16)12(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)(H3,14,15,20).
What are the key properties of 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).