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

C12H21N3O5 — CID 63646345

IUPAC2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCCN1CCCC1
InChIInChI=1S/C12H21N3O5/c16-10(17)8-15(9-11(18)19)12(20)13-4-3-7-14-5-1-2-6-14/h1-9H2,(H,13,20)(H,16,17)(H,18,19)
InChIKeyDGUMVGMSFYZOHU-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.35
Rot. Bonds8

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

2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid (PubChem CID 63646345) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
PubChem CID63646345
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCCN1CCCC1
InChIInChI=1S/C12H21N3O5/c16-10(17)8-15(9-11(18)19)12(20)13-4-3-7-14-5-1-2-6-14/h1-9H2,(H,13,20)(H,16,17)(H,18,19)
InChIKeyDGUMVGMSFYZOHU-UHFFFAOYSA-N
XLogP-0.35
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.35
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

2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 62992655
2-[2-piperidin-1-ylethylcarbamoyl(propyl)amino]acetic acid
CID 55134965
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-(3-piperidin-1-ylpropyl)urea
CID 15541416
1,1-diethyl-3-(2-piperidin-1-ylethyl)urea
CID 115583735
2-[butan-2-yl(3-morpholin-4-ylpropylcarbamoyl)amino]acetic acid
CID 61195973
2-[N-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]acetic acid
CID 62634827
2-oxo-N-(3-piperidin-1-ylpropyl)propanamide
CID 121311935
3,3-dimethyl-5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 62933528
2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 76991543
2-[carboxymethyl(piperidin-1-ylcarbamoyl)amino]acetic acid
CID 83019576

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid (CID 63646345) is 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)NCCCN1CCCC1.
What is the InChIKey of 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
The InChIKey is DGUMVGMSFYZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c16-10(17)8-15(9-11(18)19)12(20)13-4-3-7-14-5-1-2-6-14/h1-9H2,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid?
2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid has a molecular weight of 287.32 g/mol, XLogP of -0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 63646345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).