3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid

C19H31N3O3 — CID 122002062

IUPAC3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCC(=O)O)NC(C)c1ccccc1
InChIInChI=1S/C19H31N3O3/c1-5-19(6-2,21-15(3)16-10-8-7-9-11-16)14-20-18(25)22(4)13-12-17(23)24/h7-11,15,21H,5-6,12-14H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyWTHSJPOSBHZYEX-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.01
Rot. Bonds10

About 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid

3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122002062) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
PubChem CID122002062
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCC(=O)O)NC(C)c1ccccc1
InChIInChI=1S/C19H31N3O3/c1-5-19(6-2,21-15(3)16-10-8-7-9-11-16)14-20-18(25)22(4)13-12-17(23)24/h7-11,15,21H,5-6,12-14H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyWTHSJPOSBHZYEX-UHFFFAOYSA-N
XLogP3.01
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-diphenylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122005203
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-ethyl-2-(1-phenylethylamino)butyl]acetamide
CID 119885767
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122007312
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
1-ethyl-1-methyl-3-[(2S)-2-phenylpropyl]urea
CID 97028200
3-[methyl-(3-methyl-2-phenylpentanoyl)amino]propanoic acid
CID 60990079
3-[(2-hydroxy-2-phenylacetyl)-methylamino]propanoic acid
CID 60989999
3-(diethylamino)-N-(1-phenylethyl)propanamide
CID 109020107
3-[methyl(2-phenylbutyl)amino]propanoic acid
CID 122037378
3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
CID 122011310
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
N-[2-(diethylamino)ethyl]-N'-[(1S)-1-phenylethyl]butanediamide
CID 41165153

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid (CID 122002062) is 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid is CCC(CC)(CNC(=O)N(C)CCC(=O)O)NC(C)c1ccccc1.
What is the InChIKey of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is WTHSJPOSBHZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-5-19(6-2,21-15(3)16-10-8-7-9-11-16)14-20-18(25)22(4)13-12-17(23)24/h7-11,15,21H,5-6,12-14H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 349.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).