3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid

C14H27N3O4 — CID 61455997

IUPAC3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid
SMILESCCN(CC)C(=O)CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H27N3O4/c1-6-16(7-2)12(18)10-15(5)14(21)17(11(3)4)9-8-13(19)20/h11H,6-10H2,1-5H3,(H,19,20)
InChIKeyPYAQWHDKGNICBU-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.09
Rot. Bonds8

About 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid

3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 61455997) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID61455997
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid
SMILESCCN(CC)C(=O)CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H27N3O4/c1-6-16(7-2)12(18)10-15(5)14(21)17(11(3)4)9-8-13(19)20/h11H,6-10H2,1-5H3,(H,19,20)
InChIKeyPYAQWHDKGNICBU-UHFFFAOYSA-N
XLogP1.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61199676
3-[[ethyl(2-methylprop-2-enyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61184887
3-[cyclopropyl-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]propanoic acid
CID 61455996
4-[[2-(diethylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834108
3-[[2-[acetyl(methyl)amino]acetyl]-ethylamino]propanoic acid
CID 61007980
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
(2S)-2-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]propanoic acid
CID 54946846
3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 63860398
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[[ethyl(2-methylpropyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61197198
3-[[5-(diethylamino)-5-oxopentanoyl]-methylamino]propanoic acid
CID 119232796
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid (CID 61455997) is 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid is CCN(CC)C(=O)CN(C)C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is PYAQWHDKGNICBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-6-16(7-2)12(18)10-15(5)14(21)17(11(3)4)9-8-13(19)20/h11H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid?
3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).