2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid

C14H26N6O8 — CID 78164711

IUPAC2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid
SMILESCOCC(N)C(=O)NNC(=O)C(CC(N)=O)NC(=O)NC(C(=O)O)C(C)OC
InChIInChI=1S/C14H26N6O8/c1-6(28-3)10(13(24)25)18-14(26)17-8(4-9(16)21)12(23)20-19-11(22)7(15)5-27-2/h6-8,10H,4-5,15H2,1-3H3,(H2,16,21)(H,19,22)(H,20,23)(H,24,25)(H2,17,18,26)
InChIKeyXWYGVZKOWCDOLH-UHFFFAOYSA-N
MW406.40 g/mol
LogP-3.86
Rot. Bonds11

About 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid

2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid (PubChem CID 78164711) has the molecular formula C14H26N6O8 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid
PubChem CID78164711
Molecular FormulaC14H26N6O8
Molecular Weight406.40 g/mol
Exact Mass406.18
IUPAC Name2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid
SMILESCOCC(N)C(=O)NNC(=O)C(CC(N)=O)NC(=O)NC(C(=O)O)C(C)OC
InChIInChI=1S/C14H26N6O8/c1-6(28-3)10(13(24)25)18-14(26)17-8(4-9(16)21)12(23)20-19-11(22)7(15)5-27-2/h6-8,10H,4-5,15H2,1-3H3,(H2,16,21)(H,19,22)(H,20,23)(H,24,25)(H2,17,18,26)
InChIKeyXWYGVZKOWCDOLH-UHFFFAOYSA-N
XLogP-3.86
TPSA224.20 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 5-3.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 78155357
(2R)-2-[[(2R)-4-amino-1-[2-[(2R)-2-amino-3-hydroxybutanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
CID 71736998
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
CID 71397854
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81085433
2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid
CID 123430413
4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 55080631
(2R)-5-amino-2-[(2-amino-3-methoxypropanoyl)amino]-5-oxopentanoic acid
CID 107830338
(2R)-4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 107824480
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid (CID 78164711) is 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid is COCC(N)C(=O)NNC(=O)C(CC(N)=O)NC(=O)NC(C(=O)O)C(C)OC.
What is the InChIKey of 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is XWYGVZKOWCDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O8/c1-6(28-3)10(13(24)25)18-14(26)17-8(4-9(16)21)12(23)20-19-11(22)7(15)5-27-2/h6-8,10H,4-5,15H2,1-3H3,(H2,16,21)(H,19,22)(H,20,23)(H,24,25)(H2,17,18,26).
What are the key properties of 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid?
2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid has a molecular weight of 406.40 g/mol, XLogP of -3.86, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-1-[2-(2-amino-3-methoxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 78164711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).