3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid

C15H22N2O4 — CID 82326877

IUPAC3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
SMILESCC(O)CN(CCC(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-12(18)10-17(8-7-15(20)21)11-14(19)16-9-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3,(H,16,19)(H,20,21)
InChIKeyVNMSUSNGESWWQO-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.46
Rot. Bonds9

About 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid

3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid (PubChem CID 82326877) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
PubChem CID82326877
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
SMILESCC(O)CN(CCC(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-12(18)10-17(8-7-15(20)21)11-14(19)16-9-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3,(H,16,19)(H,20,21)
InChIKeyVNMSUSNGESWWQO-UHFFFAOYSA-N
XLogP0.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
N-benzyl-2-(diethylamino)acetamide
CID 969777
2-[acetyl(propan-2-yl)amino]-N-benzylacetamide
CID 113158122
N-benzyl-2-[ethyl(propyl)amino]acetamide
CID 142231835
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119912328
2-[acetyl(butan-2-yl)amino]-N-benzylacetamide
CID 113159031
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
N-benzyl-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115666155
N-benzyl-3-(2-hydroxypropylamino)propanamide
CID 54048354
2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064153

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid (CID 82326877) is 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid is CC(O)CN(CCC(=O)O)CC(=O)NCc1ccccc1.
What is the InChIKey of 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid?
The InChIKey is VNMSUSNGESWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12(18)10-17(8-7-15(20)21)11-14(19)16-9-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid?
3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid is sourced from PubChem (CID 82326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).