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

C16H40N8O4 — CID 162000379

IUPAC3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
SMILESCNC(=O)C(CN)NC.CNCC(NC)C(=O)NC.CNCC(NC)C(=O)O
InChIInChI=1S/C6H15N3O.C5H13N3O.C5H12N2O2/c1-7-4-5(8-2)6(10)9-3;1-7-4(3-6)5(9)8-2;1-6-3-4(7-2)5(8)9/h5,7-8H,4H2,1-3H3,(H,9,10);4,7H,3,6H2,1-2H3,(H,8,9);4,6-7H,3H2,1-2H3,(H,8,9)
InChIKeyYSCYRCABSRPTTK-UHFFFAOYSA-N
MW408.55 g/mol
LogP-4.30
Rot. Bonds11

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

3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide (PubChem CID 162000379) has the molecular formula C16H40N8O4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide.

Molecular Properties

Compound Name3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
PubChem CID162000379
Molecular FormulaC16H40N8O4
Molecular Weight408.55 g/mol
Exact Mass408.32
IUPAC Name3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
SMILESCNC(=O)C(CN)NC.CNCC(NC)C(=O)NC.CNCC(NC)C(=O)O
InChIInChI=1S/C6H15N3O.C5H13N3O.C5H12N2O2/c1-7-4-5(8-2)6(10)9-3;1-7-4(3-6)5(9)8-2;1-6-3-4(7-2)5(8)9/h5,7-8H,4H2,1-3H3,(H,9,10);4,7H,3,6H2,1-2H3,(H,8,9);4,6-7H,3H2,1-2H3,(H,8,9)
InChIKeyYSCYRCABSRPTTK-UHFFFAOYSA-N
XLogP-4.30
TPSA181.67 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 5-4.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-N-methyl-2-(methylamino)propanamide;2-amino-3-(propanoylamino)propanamide;N-methyl-2-(methylamino)-3-(propanoylamino)propanamide;propanoic acid
CID 162174743
(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903478
methyl 2-[2,3-bis(methylamino)propanoylamino]-3-(methylamino)propanoate
CID 58669432
4-amino-2-methyl-5-(methylamino)pentanoic acid
CID 142843506
(2R)-3-(3-aminopropanoylamino)-2-(methylamino)propanoic acid
CID 121428706
2,3-bis(methylamino)-N-[3-(methylamino)-3-oxopropyl]propanamide
CID 58422041
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526
methyl N-[1,3-bis(methylamino)-1-oxopropan-2-yl]carbamate
CID 59975039
(2S)-N-methyl-2-(methylamino)-3-sulfanylpropanamide
CID 88724377
3-chloro-2-(methylamino)propanoic acid;hydrochloride
CID 88507294
4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoic acid
CID 79202207

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide?
The IUPAC name of 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide (CID 162000379) is 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide.
What is the SMILES notation for 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide?
The canonical SMILES for 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide is CNC(=O)C(CN)NC.CNCC(NC)C(=O)NC.CNCC(NC)C(=O)O.
What is the InChIKey of 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide?
The InChIKey is YSCYRCABSRPTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O.C5H13N3O.C5H12N2O2/c1-7-4-5(8-2)6(10)9-3;1-7-4(3-6)5(9)8-2;1-6-3-4(7-2)5(8)9/h5,7-8H,4H2,1-3H3,(H,9,10);4,7H,3,6H2,1-2H3,(H,8,9);4,6-7H,3H2,1-2H3,(H,8,9).
What are the key properties of 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide?
3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide has a molecular weight of 408.55 g/mol, XLogP of -4.30, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide is sourced from PubChem (CID 162000379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).