4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate

C16H27N4O9- — CID 46173220

IUPAC4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
SMILESCC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(=O)[O-]
InChIInChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-1
InChIKeyYILWWVUXGMGOAM-UHFFFAOYSA-M
MW419.41 g/mol
LogP-3.26
Rot. Bonds13

About 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate

4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate (PubChem CID 46173220) has the molecular formula C16H27N4O9- and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
PubChem CID46173220
Molecular FormulaC16H27N4O9-
Molecular Weight419.41 g/mol
Exact Mass419.18
IUPAC Name4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
SMILESCC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(=O)[O-]
InChIInChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-1
InChIKeyYILWWVUXGMGOAM-UHFFFAOYSA-M
XLogP-3.26
TPSA199.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
CID 13417378
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(hydroxyamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 10257560
N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron
CID 45479492
2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
CID 10952113
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(2-methylhydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 166726509
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;gallane
CID 173092745
2-N,6-N-bis[3-[acetyl(hydroxy)amino]propyl]pyridine-2,6-dicarboxamide
CID 13417375
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(propylamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 101086377
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683

Frequently Asked Questions

What is the IUPAC name of 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate?
The IUPAC name of 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate (CID 46173220) is 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate?
The canonical SMILES for 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate is CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(=O)[O-].
What is the InChIKey of 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate?
The InChIKey is YILWWVUXGMGOAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-1.
What are the key properties of 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate?
4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate has a molecular weight of 419.41 g/mol, XLogP of -3.26, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 46173220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).