3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid

C22H49N9O7 — CID 162174743

IUPAC3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid
SMILESCCC(=O)NCC(N)C(N)=O.CCC(=O)NCC(NC)C(=O)NC.CCC(=O)O.CNC(=O)C(CN)NC
InChIInChI=1S/C8H17N3O2.C6H13N3O2.C5H13N3O.C3H6O2/c1-4-7(12)11-5-6(9-2)8(13)10-3;1-2-5(10)9-3-4(7)6(8)11;1-7-4(3-6)5(9)8-2;1-2-3(4)5/h6,9H,4-5H2,1-3H3,(H,10,13)(H,11,12);4H,2-3,7H2,1H3,(H2,8,11)(H,9,10);4,7H,3,6H2,1-2H3,(H,8,9);2H2,1H3,(H,4,5)
InChIKeyZOFXYTYCPSLVLE-UHFFFAOYSA-N
MW551.69 g/mol
LogP-4.07
Rot. Bonds13

About 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid

3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid (PubChem CID 162174743) has the molecular formula C22H49N9O7 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid.

Molecular Properties

Compound Name3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid
PubChem CID162174743
Molecular FormulaC22H49N9O7
Molecular Weight551.69 g/mol
Exact Mass551.38
IUPAC Name3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid
SMILESCCC(=O)NCC(N)C(N)=O.CCC(=O)NCC(NC)C(=O)NC.CCC(=O)O.CNC(=O)C(CN)NC
InChIInChI=1S/C8H17N3O2.C6H13N3O2.C5H13N3O.C3H6O2/c1-4-7(12)11-5-6(9-2)8(13)10-3;1-2-5(10)9-3-4(7)6(8)11;1-7-4(3-6)5(9)8-2;1-2-3(4)5/h6,9H,4-5H2,1-3H3,(H,10,13)(H,11,12);4H,2-3,7H2,1H3,(H2,8,11)(H,9,10);4,7H,3,6H2,1-2H3,(H,8,9);2H2,1H3,(H,4,5)
InChIKeyZOFXYTYCPSLVLE-UHFFFAOYSA-N
XLogP-4.07
TPSA272.89 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 5-4.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
CID 162000379
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903478
(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852807
(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
CID 168861286
4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 20576105
(2R)-3-(3-aminopropanoylamino)-2-(methylamino)propanoic acid
CID 121428706
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
2,5-bis(methylamino)hexanediamide
CID 66221520

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid?
The IUPAC name of 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid (CID 162174743) is 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid.
What is the SMILES notation for 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid?
The canonical SMILES for 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid is CCC(=O)NCC(N)C(N)=O.CCC(=O)NCC(NC)C(=O)NC.CCC(=O)O.CNC(=O)C(CN)NC.
What is the InChIKey of 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid?
The InChIKey is ZOFXYTYCPSLVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2.C6H13N3O2.C5H13N3O.C3H6O2/c1-4-7(12)11-5-6(9-2)8(13)10-3;1-2-5(10)9-3-4(7)6(8)11;1-7-4(3-6)5(9)8-2;1-2-3(4)5/h6,9H,4-5H2,1-3H3,(H,10,13)(H,11,12);4H,2-3,7H2,1H3,(H2,8,11)(H,9,10);4,7H,3,6H2,1-2H3,(H,8,9);2H2,1H3,(H,4,5).
What are the key properties of 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid?
3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid has a molecular weight of 551.69 g/mol, XLogP of -4.07, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid is sourced from PubChem (CID 162174743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).