2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid

C13H25N3O3 — CID 62992655

IUPAC2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCCCN1CCCC1
InChIInChI=1S/C13H25N3O3/c1-11(2)16(10-12(17)18)13(19)14-6-5-9-15-7-3-4-8-15/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyJEZGNOCQMNKFIB-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.98
Rot. Bonds7

About 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid

2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid (PubChem CID 62992655) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
PubChem CID62992655
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCCCN1CCCC1
InChIInChI=1S/C13H25N3O3/c1-11(2)16(10-12(17)18)13(19)14-6-5-9-15-7-3-4-8-15/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyJEZGNOCQMNKFIB-UHFFFAOYSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 63646345
2-[butan-2-yl(3-morpholin-4-ylpropylcarbamoyl)amino]acetic acid
CID 61195973
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetic acid
CID 60840141
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 61201269
N-pentyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60721100
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid (CID 62992655) is 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)NCCCN1CCCC1.
What is the InChIKey of 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
The InChIKey is JEZGNOCQMNKFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-11(2)16(10-12(17)18)13(19)14-6-5-9-15-7-3-4-8-15/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid has a molecular weight of 271.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 62992655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).