actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate

C27H35AcNO7 — CID 18681775

IUPACactinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate
SMILESCC(C)C(=O)OC(C(C)OC(=O)C(N)C(C)O)C(Cc1ccccc1)C(=O)OCc1ccccc1.[Ac]
InChIInChI=1S/C27H35NO7.Ac/c1-17(2)25(30)35-24(19(4)34-27(32)23(28)18(3)29)22(15-20-11-7-5-8-12-20)26(31)33-16-21-13-9-6-10-14-21;/h5-14,17-19,22-24,29H,15-16,28H2,1-4H3;
InChIKeyGXNWQKUDGPPOKE-UHFFFAOYSA-N
MW712.58 g/mol
LogP2.80
Rot. Bonds12

About actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate

actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate (PubChem CID 18681775) has the molecular formula C27H35AcNO7 and a molecular weight of 712.58 g/mol. Its IUPAC name is actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Nameactinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate
PubChem CID18681775
Molecular FormulaC27H35AcNO7
Molecular Weight712.58 g/mol
Exact Mass712.27
IUPAC Nameactinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate
SMILESCC(C)C(=O)OC(C(C)OC(=O)C(N)C(C)O)C(Cc1ccccc1)C(=O)OCc1ccccc1.[Ac]
InChIInChI=1S/C27H35NO7.Ac/c1-17(2)25(30)35-24(19(4)34-27(32)23(28)18(3)29)22(15-20-11-7-5-8-12-20)26(31)33-16-21-13-9-6-10-14-21;/h5-14,17-19,22-24,29H,15-16,28H2,1-4H3;
InChIKeyGXNWQKUDGPPOKE-UHFFFAOYSA-N
XLogP2.80
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate
CID 18681776
benzyl 2-benzyl-4-(2-methyl-3-phenylmethoxypropanoyl)oxy-3-(2-methylpropanoyloxy)pentanoate
CID 18682173
(2R,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropanoyloxy)pentanoic acid
CID 147267326
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate
CID 59653449
benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
CID 150377041
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444

Frequently Asked Questions

What is the IUPAC name of actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate (CID 18681775) is actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate is CC(C)C(=O)OC(C(C)OC(=O)C(N)C(C)O)C(Cc1ccccc1)C(=O)OCc1ccccc1.[Ac].
What is the InChIKey of actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate?
The InChIKey is GXNWQKUDGPPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO7.Ac/c1-17(2)25(30)35-24(19(4)34-27(32)23(28)18(3)29)22(15-20-11-7-5-8-12-20)26(31)33-16-21-13-9-6-10-14-21;/h5-14,17-19,22-24,29H,15-16,28H2,1-4H3;.
What are the key properties of actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate?
actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate has a molecular weight of 712.58 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;benzyl 4-(2-amino-3-hydroxybutanoyl)oxy-2-benzyl-3-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 18681775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).